C304-0672 Screening compound: 2-chloro-N~8~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-11-methyldibenzo[b,f][1,4]thiazepine-8-carboxamide

C304-0672 Screening compound: 2-chloro-N~8~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-11-methyldibenzo[b,f][1,4]thiazepine-8-carboxamide
C304-0672 Screening compound: 2-chloro-N~8~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-11-methyldibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C304-0672
2-chloro-N~8~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-11-methyldibenzo[b,f][1,4]thiazepine-8-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

C304-0672

Molecular Formula

C27H26Cl2N4OS (C27 H26 Cl2 N4 OS)

Compound Name

2-chloro-N~8~-{2-[4-(3-chlorophenyl)piperazino]ethyl}-11-methyldibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

13-chloro-N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-10-methyl-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)4691214-heptaene-6-carboxamide

SMILES

CC1=Nc(cc(cc2)C(NCCN(CC3)CCN3c3cc(Cl)ccc3)=O)c2Sc(cc2)c1cc2Cl

InChI

InChI=1S/C27H26Cl2N4OS/c1-18-23-17-21(29)6-8-25(23)35-26-7-5-19(15-24(26)31-18)27(34)30-9-10-32-11-13-33(14-12-32)22-4-2-3-20(28)16-22/h2-8,15-17H,9-14H2,1H3,(H,30,34)

InChI Key

OOCOGWWVXFZLGQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26964401

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.881

Distribution Coefficient, logD

5.857

Water Solubility, LogSw

-5.82

Polar Surface Area

38.998

Acid Dissociation Constant (pKa)

12.47

Base Dissociation Constant (pKb)

6.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

C304-0672 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with C304-0672 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C304-0672?
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What is the minimum amount of C304-0672 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C304-0672
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C304-0672
  • 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 C304-0672 available by request