8016-5162 Screening compound: 2-amino-1-[5-(isopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

8016-5162 Screening compound: 2-amino-1-[5-(isopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
8016-5162 Screening compound: 2-amino-1-[5-(isopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5162
2-amino-1-[5-(isopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8016-5162

Molecular Formula

C30H30N6OS2 (C30 H30 N6 OS2)

Compound Name

2-amino-1-[5-(isopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

IUPAC name

2-amino-77-dimethyl-4-(9-methyl-9H-carbazol-3-yl)-5-oxo-1-[5-(propan-2-ylsulfanyl)-134-thiadiazol-2-yl]-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(C)Sc1nnc(N(C(CC(C)(C)C2)=C(C3c(cc4)cc5c4n(C)c4c5cccc4)C2=O)C(N)=C3C#N)s1

InChI

InChI=1S/C30H30N6OS2/c1-16(2)38-29-34-33-28(39-29)36-23-13-30(3,4)14-24(37)26(23)25(20(15-31)27(36)32)17-10-11-22-19(12-17)18-8-6-7-9-21(18)35(22)5/h6-12,16,25H,13-14,32H2,1-5H3/t25-/m0/s1

InChI Key

MHCOIMQNNCLGPD-VWLOTQADSA-N

MDL Number (MFCD)

MFCD05856995

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.74

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.714

Distribution Coefficient, logD

5.714

Water Solubility, LogSw

-5.67

Polar Surface Area

76.842

Acid Dissociation Constant (pKa)

16.38

Base Dissociation Constant (pKb)

-1.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

8016-5162 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8016-5162 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5162?
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What is the minimum amount of 8016-5162 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5162
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5162
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8016-5162 available by request