N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

C17H15FN2O2S — CID 3236072

IUPACN-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCSc2ccccc21)Nc1cccc(F)c1
InChIInChI=1S/C17H15FN2O2S/c18-12-4-3-5-13(10-12)19-16(21)11-20-14-6-1-2-7-15(14)23-9-8-17(20)22/h1-7,10H,8-9,11H2,(H,19,21)
InChIKeyHEXOUMXUHJEIKS-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.29
Rot. Bonds3

About N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide

N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (PubChem CID 3236072) has the molecular formula C17H15FN2O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
PubChem CID3236072
Molecular FormulaC17H15FN2O2S
Molecular Weight330.38 g/mol
Exact Mass330.08
IUPAC NameN-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CCSc2ccccc21)Nc1cccc(F)c1
InChIInChI=1S/C17H15FN2O2S/c18-12-4-3-5-13(10-12)19-16(21)11-20-14-6-1-2-7-15(14)23-9-8-17(20)22/h1-7,10H,8-9,11H2,(H,19,21)
InChIKeyHEXOUMXUHJEIKS-UHFFFAOYSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-Dihydro-1,5-benzothiazepin-4(5H)-one
CID 96471
N-(sec-butyl)-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 3424085
N-cyclohexyl-2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
CID 3690577
N-(3-fluorophenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-methylamino]acetamide
CID 9439216
1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 16298256
2-[Cyclohexyl(methyl)amino]-N-[2-(phenylsulfanyl)phenyl]acetamide
CID 4965445
Cambridge id 6788322
CID 783895
N~2~-[(4-fluorophenyl)sulfonyl]-N~2~-methyl-N-[2-(methylsulfanyl)phenyl]glycinamide
CID 2202516
N~2~-(4-fluorophenyl)-N~2~-(methylsulfonyl)-N~1~-[2-(phenylthio)phenyl]glycinamide
CID 2205484
1-[2-Oxo-2-(2-phenylsulfanylanilino)ethyl]piperidine-4-carboxamide
CID 2400416
N-benzyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 2449013
N-(4-chloro-2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide
CID 2548632

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide (CID 3236072) is N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CCSc2ccccc21)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
The InChIKey is HEXOUMXUHJEIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2S/c18-12-4-3-5-13(10-12)19-16(21)11-20-14-6-1-2-7-15(14)23-9-8-17(20)22/h1-7,10H,8-9,11H2,(H,19,21).
What are the key properties of N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide?
N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide has a molecular weight of 330.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 3236072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).