C700-0412 Screening compound: 4-[(4-chlorophenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

C700-0412 Screening compound: 4-[(4-chlorophenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
C700-0412 Screening compound: 4-[(4-chlorophenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C700-0412
4-[(4-chlorophenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-1,4-benzothiazine-6-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

C700-0412

Molecular Formula

C26H25ClN2OS (C26 H25 ClN2 OS)

Compound Name

4-[(4-chlorophenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide

IUPAC name

4-[(4-chlorophenyl)methyl]-N-(1234-tetrahydronaphthalen-1-yl)-34-dihydro-2H-14-benzothiazine-6-carboxamide

SMILES

O=C(c(cc1)cc2c1SCCN2Cc(cc1)ccc1Cl)NC(CCC1)c2c1cccc2

InChI

InChI=1S/C26H25ClN2OS/c27-21-11-8-18(9-12-21)17-29-14-15-31-25-13-10-20(16-24(25)29)26(30)28-23-7-3-5-19-4-1-2-6-22(19)23/h1-2,4,6,8-13,16,23H,3,5,7,14-15,17H2,(H,28,30)/t23-/m0/s1

InChI Key

NIMDDFUWSDNOSP-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14784777

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.02

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.981

Distribution Coefficient, logD

5.981

Water Solubility, LogSw

-6.24

Polar Surface Area

27.058

Acid Dissociation Constant (pKa)

12.35

Base Dissociation Constant (pKb)

-1.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.90

C700-0412 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 C700-0412 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C700-0412?
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What is the minimum amount of C700-0412 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C700-0412
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C700-0412
  • 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 C700-0412 available by request