8017-8882 Screening compound: N~3~-benzyl-1-[(4-chloroanilino)methyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

8017-8882 Screening compound: N~3~-benzyl-1-[(4-chloroanilino)methyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide
8017-8882 Screening compound: N~3~-benzyl-1-[(4-chloroanilino)methyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-8882
N~3~-benzyl-1-[(4-chloroanilino)methyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

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

8017-8882

Molecular Formula

C30H27ClFN5S (C30 H27 ClFN5 S)

Compound Name

N~3~-benzyl-1-[(4-chloroanilino)methyl]-4-(4-fluorophenyl)-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene-3-carbothioamide

IUPAC name

n/a

SMILES

Fc(cc1)ccc1-c1c(C(NCc2ccccc2)=S)n2nc(CNc(cc3)ccc3Cl)n3c2c1CCCC3

InChI

InChI=1S/C30H27ClFN5S/c31-22-11-15-24(16-12-22)33-19-26-35-37-28(29(38)34-18-20-6-2-1-3-7-20)27(21-9-13-23(32)14-10-21)25-8-4-5-17-36(26)30(25)37/h1-3,6-7,9-16,33H,4-5,8,17-19H2,(H,34,38)

InChI Key

TVTHUQPMNOBRDB-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

544.1

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.437

Distribution Coefficient, logD

7.437

Water Solubility, LogSw

-6.91

Polar Surface Area

35.750

Acid Dissociation Constant (pKa)

13.46

Base Dissociation Constant (pKb)

4.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

References: we are preparing a list of scientific research reports with 8017-8882 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-8882?
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What is the minimum amount of 8017-8882 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-8882
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-8882
  • 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 8017-8882 available by request