N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C21H20N4O2S — CID 17493216

IUPACN-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)NC(Cc3ncc[nH]3)c3ccccc3)cc2N1
InChIInChI=1S/C21H20N4O2S/c26-20-8-11-28-18-7-6-15(12-17(18)24-20)21(27)25-16(13-19-22-9-10-23-19)14-4-2-1-3-5-14/h1-7,9-10,12,16H,8,11,13H2,(H,22,23)(H,24,26)(H,25,27)
InChIKeyXZVGASJTRQMVEG-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.56
Rot. Bonds5

About N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 17493216) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID17493216
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)NC(Cc3ncc[nH]3)c3ccccc3)cc2N1
InChIInChI=1S/C21H20N4O2S/c26-20-8-11-28-18-7-6-15(12-17(18)24-20)21(27)25-16(13-19-22-9-10-23-19)14-4-2-1-3-5-14/h1-7,9-10,12,16H,8,11,13H2,(H,22,23)(H,24,26)(H,25,27)
InChIKeyXZVGASJTRQMVEG-UHFFFAOYSA-N
XLogP3.56
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-3-methylsulfonylbenzamide
CID 17486679
N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-pyrazol-1-ylbenzamide
CID 17458112
N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120507401
N-[(1S)-2-(1H-imidazol-2-yl)-1-phenylethyl]imidazo[1,5-a]pyridine-7-carboxamide
CID 97249669
N-[2-(1H-imidazol-2-yl)-1-phenylethyl]propanamide
CID 17498145
N-(1,2-diphenylethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 46564543
N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-2-oxo-1H-quinoline-3-carboxamide
CID 16613303
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
4-oxo-N'-[5-(phenoxymethyl)furan-2-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 22831162
N-[(1R)-2-(1H-imidazol-2-yl)-1-phenylethyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 97066738
4-oxo-N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 51126922
N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29371322

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 17493216) is N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is O=C1CCSc2ccc(C(=O)NC(Cc3ncc[nH]3)c3ccccc3)cc2N1.
What is the InChIKey of N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is XZVGASJTRQMVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-20-8-11-28-18-7-6-15(12-17(18)24-20)21(27)25-16(13-19-22-9-10-23-19)14-4-2-1-3-5-14/h1-7,9-10,12,16H,8,11,13H2,(H,22,23)(H,24,26)(H,25,27).
What are the key properties of N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-2-yl)-1-phenylethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 17493216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).