C304-0880 Screening compound: 2-chloro-N~8~-(3,4-diethoxyphenethyl)-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide

C304-0880 Screening compound: 2-chloro-N~8~-(3,4-diethoxyphenethyl)-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide
C304-0880 Screening compound: 2-chloro-N~8~-(3,4-diethoxyphenethyl)-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C304-0880
2-chloro-N~8~-(3,4-diethoxyphenethyl)-11-propyldibenzo[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

C304-0880

Molecular Formula

C29H31ClN2O3S (C29 H31 ClN2 O3 S)

Compound Name

2-chloro-N~8~-(3,4-diethoxyphenethyl)-11-propyldibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

13-chloro-N-[2-(34-diethoxyphenyl)ethyl]-10-propyl-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)4691214-heptaene-6-carboxamide

SMILES

CCCC1=Nc(cc(cc2)C(NCCc(cc3)cc(OCC)c3OCC)=O)c2Sc(cc2)c1cc2Cl

InChI

InChI=1S/C29H31ClN2O3S/c1-4-7-23-22-18-21(30)10-13-27(22)36-28-12-9-20(17-24(28)32-23)29(33)31-15-14-19-8-11-25(34-5-2)26(16-19)35-6-3/h8-13,16-18H,4-7,14-15H2,1-3H3,(H,31,33)

InChI Key

QMVWQQKYBSWDRF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26964447

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.1

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.342

Distribution Coefficient, logD

6.341

Water Solubility, LogSw

-6.09

Polar Surface Area

46.906

Acid Dissociation Constant (pKa)

13.06

Base Dissociation Constant (pKb)

3.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

C304-0880 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C304-0880 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C304-0880?
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What is the minimum amount of C304-0880 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C304-0880
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C304-0880
  • 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 C304-0880 available by request