N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C27H18ClFN2OS — CID 44591625

IUPACN-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C27H18ClFN2OS/c28-20-5-3-4-17(14-20)16-30-27(32)19-10-13-25-23(15-19)31-26(18-8-11-21(29)12-9-18)22-6-1-2-7-24(22)33-25/h1-15H,16H2,(H,30,32)
InChIKeyBTOMRLLEGFBHIK-UHFFFAOYSA-N
MW472.97 g/mol
LogP7.04
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide

N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 44591625) has the molecular formula C27H18ClFN2OS and a molecular weight of 472.97 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID44591625
Molecular FormulaC27H18ClFN2OS
Molecular Weight472.97 g/mol
Exact Mass472.08
IUPAC NameN-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C27H18ClFN2OS/c28-20-5-3-4-17(14-20)16-30-27(32)19-10-13-25-23(15-19)31-26(18-8-11-21(29)12-9-18)22-6-1-2-7-24(22)33-25/h1-15H,16H2,(H,30,32)
InChIKeyBTOMRLLEGFBHIK-UHFFFAOYSA-N
XLogP7.04
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dibenzothiazepine, 12e
CID 16049170
Dibenzo[b,f][1,4]thiazepine-8-carboxamide, N-butyl-11-(3-chloro-4-fluorophenyl)-
CID 42596959
Dibenzothiazepine, 12b
CID 42617994
Dibenzothiazepine, 12c
CID 42617995
Dibenzothiazepine, 12j
CID 16226526
Dibenzothiazepine, 12g
CID 42617996
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N,11-Dipropyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990349
N-Benzyl-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990544
N-(2-Chlorobenzyl)-1,4,11-trimethyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 16010135
6-(3-chlorophenyl)-N-(2-methylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 44591626
N-butyl-6-(3,4-dichlorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 44591648

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 44591625) is N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is BTOMRLLEGFBHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClFN2OS/c28-20-5-3-4-17(14-20)16-30-27(32)19-10-13-25-23(15-19)31-26(18-8-11-21(29)12-9-18)22-6-1-2-7-24(22)33-25/h1-15H,16H2,(H,30,32).
What are the key properties of N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 472.97 g/mol, XLogP of 7.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 44591625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).