3716-0013 Screening compound: N-(1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

3716-0013 Screening compound: N-(1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
3716-0013 Screening compound: N-(1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3716-0013
N-(1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

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

3716-0013

Molecular Formula

C26H25N3O2S (C26 H25 N3 O2 S)

Compound Name

N-(1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

IUPAC name

N-(13-benzothiazol-2-yl)-277-trimethyl-5-oxo-4-phenyl-145678-hexahydroquinoline-3-carboxamide

SMILES

CC(C)(C1)CC(NC(C)=C(C2c3ccccc3)C(Nc3nc(cccc4)c4s3)=O)=C2C1=O

InChI

InChI=1S/C26H25N3O2S/c1-15-21(24(31)29-25-28-17-11-7-8-12-20(17)32-25)22(16-9-5-4-6-10-16)23-18(27-15)13-26(2,3)14-19(23)30/h4-12,22,27H,13-14H2,1-3H3,(H,28,29,31)/t22-/m0/s1

InChI Key

SUPVQWYACMXLIM-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD02637386

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.313

Distribution Coefficient, logD

3.260

Water Solubility, LogSw

-5.36

Polar Surface Area

56.774

Acid Dissociation Constant (pKa)

5.35

Base Dissociation Constant (pKb)

1.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.90

3716-0013 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3716-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3716-0013?
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What is the minimum amount of 3716-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3716-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3716-0013
  • 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 3716-0013 available by request