N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C17H14F2N2O2S2 — CID 30683339

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)Nc3ccc(SC(F)F)cc3)cc2N1
InChIInChI=1S/C17H14F2N2O2S2/c18-17(19)25-12-4-2-11(3-5-12)20-16(23)10-1-6-14-13(9-10)21-15(22)7-8-24-14/h1-6,9,17H,7-8H2,(H,20,23)(H,21,22)
InChIKeyHAETYBBEWLVPRY-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.69
Rot. Bonds4

About N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 30683339) has the molecular formula C17H14F2N2O2S2 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID30683339
Molecular FormulaC17H14F2N2O2S2
Molecular Weight380.44 g/mol
Exact Mass380.05
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)Nc3ccc(SC(F)F)cc3)cc2N1
InChIInChI=1S/C17H14F2N2O2S2/c18-17(19)25-12-4-2-11(3-5-12)20-16(23)10-1-6-14-13(9-10)21-15(22)7-8-24-14/h1-6,9,17H,7-8H2,(H,20,23)(H,21,22)
InChIKeyHAETYBBEWLVPRY-UHFFFAOYSA-N
XLogP4.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-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

N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29371322
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 32753148
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
3-oxo-N-(4-pyrrolidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 162521027
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 56509196
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17482927
4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 30583427
N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29411119
N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 26499454
N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120507401

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 30683339) is N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is O=C1CCSc2ccc(C(=O)Nc3ccc(SC(F)F)cc3)cc2N1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is HAETYBBEWLVPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O2S2/c18-17(19)25-12-4-2-11(3-5-12)20-16(23)10-1-6-14-13(9-10)21-15(22)7-8-24-14/h1-6,9,17H,7-8H2,(H,20,23)(H,21,22).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 30683339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).