N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C16H13FN2O2S — CID 29371322

IUPACN-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)Nc3cccc(F)c3)cc2N1
InChIInChI=1S/C16H13FN2O2S/c17-11-2-1-3-12(9-11)18-16(21)10-4-5-14-13(8-10)19-15(20)6-7-22-14/h1-5,8-9H,6-7H2,(H,18,21)(H,19,20)
InChIKeyCZTFDUNQCAOKQP-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.51
Rot. Bonds2

About N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 29371322) has the molecular formula C16H13FN2O2S and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID29371322
Molecular FormulaC16H13FN2O2S
Molecular Weight316.36 g/mol
Exact Mass316.07
IUPAC NameN-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)Nc3cccc(F)c3)cc2N1
InChIInChI=1S/C16H13FN2O2S/c17-11-2-1-3-12(9-11)18-16(21)10-4-5-14-13(8-10)19-15(20)6-7-22-14/h1-5,8-9H,6-7H2,(H,18,21)(H,19,20)
InChIKeyCZTFDUNQCAOKQP-UHFFFAOYSA-N
XLogP3.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
3-fluoro-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 35874940
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 56509196
N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 30683339
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 32753148
3-oxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-4H-1,4-benzothiazine-6-carboxamide
CID 26289464
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
3-oxo-N-(3-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 55344492

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 29371322) is N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is O=C1CCSc2ccc(C(=O)Nc3cccc(F)c3)cc2N1.
What is the InChIKey of N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is CZTFDUNQCAOKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2S/c17-11-2-1-3-12(9-11)18-16(21)10-4-5-14-13(8-10)19-15(20)6-7-22-14/h1-5,8-9H,6-7H2,(H,18,21)(H,19,20).
What are the key properties of N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 29371322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).