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

C18H17FN2O2S — CID 18159155

IUPACN-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)NCCc3ccc(F)cc3)cc2N1
InChIInChI=1S/C18H17FN2O2S/c19-14-4-1-12(2-5-14)7-9-20-18(23)13-3-6-16-15(11-13)21-17(22)8-10-24-16/h1-6,11H,7-10H2,(H,20,23)(H,21,22)
InChIKeyGZITVOBYSVTCNZ-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.23
Rot. Bonds4

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

N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 18159155) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID18159155
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)NCCc3ccc(F)cc3)cc2N1
InChIInChI=1S/C18H17FN2O2S/c19-14-4-1-12(2-5-14)7-9-20-18(23)13-3-6-16-15(11-13)21-17(22)8-10-24-16/h1-6,11H,7-10H2,(H,20,23)(H,21,22)
InChIKeyGZITVOBYSVTCNZ-UHFFFAOYSA-N
XLogP3.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712714
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848515
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29371322
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17462432
N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 30755493
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 8967126
4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17454034
3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 17394149
N-[2-(dimethylamino)-3-methylbutyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 51075834

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 18159155) is N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is O=C1CCSc2ccc(C(=O)NCCc3ccc(F)cc3)cc2N1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is GZITVOBYSVTCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c19-14-4-1-12(2-5-14)7-9-20-18(23)13-3-6-16-15(11-13)21-17(22)8-10-24-16/h1-6,11H,7-10H2,(H,20,23)(H,21,22).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 344.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 18159155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).