8012-5645 Screening compound: 2-methyl-4-(methylsulfanyl)-N~1~-phenyl-3-azaspiro[5.5]undeca-1,3-diene-1,5-dicarboxamide

8012-5645 Screening compound: 2-methyl-4-(methylsulfanyl)-N~1~-phenyl-3-azaspiro[5.5]undeca-1,3-diene-1,5-dicarboxamide
8012-5645 Screening compound: 2-methyl-4-(methylsulfanyl)-N~1~-phenyl-3-azaspiro[5.5]undeca-1,3-diene-1,5-dicarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5645
2-methyl-4-(methylsulfanyl)-N~1~-phenyl-3-azaspiro[5.5]undeca-1,3-diene-1,5-dicarboxamide

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

8012-5645

Molecular Formula

C20H25N3O2S (C20 H25 N3 O2 S)

Compound Name

2-methyl-4-(methylsulfanyl)-N~1~-phenyl-3-azaspiro[5.5]undeca-1,3-diene-1,5-dicarboxamide

IUPAC name

2-methyl-4-(methylsulfanyl)-N1-phenyl-3-azaspiro[5.5]undeca-13-diene-15-dicarboxamide

SMILES

CC(N=C(C(C12CCCCC2)C(N)=O)SC)=C1C(Nc1ccccc1)=O

InChI

InChI=1S/C20H25N3O2S/c1-13-15(18(25)23-14-9-5-3-6-10-14)20(11-7-4-8-12-20)16(17(21)24)19(22-13)26-2/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3,(H2,21,24)(H,23,25)/t16-/m0/s1

InChI Key

XOMMBHBSHKXHSS-INIZCTEOSA-N

MDL Number (MFCD)

MFCD02737923

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.454

Distribution Coefficient, logD

2.454

Water Solubility, LogSw

-2.84

Polar Surface Area

65.409

Acid Dissociation Constant (pKa)

11.41

Base Dissociation Constant (pKb)

4.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.00

8012-5645 in Drug Discovery

Included in Screening Libraries

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

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 8012-5645 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5645?
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What is the minimum amount of 8012-5645 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5645
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5645
  • 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 8012-5645 available by request