(3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide

C22H23N5O3S — CID 102306942

IUPAC(3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide
SMILESCC(C)Cn1c(NC(=O)[C@@H]2CSc3ccccc3C(=O)N2)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C22H23N5O3S/c1-12(2)10-27-17-8-7-13(19(23)28)9-15(17)25-22(27)26-21(30)16-11-31-18-6-4-3-5-14(18)20(29)24-16/h3-9,12,16H,10-11H2,1-2H3,(H2,23,28)(H,24,29)(H,25,26,30)/t16-/m0/s1
InChIKeyXESJRAFQEDDCAE-INIZCTEOSA-N
MW437.53 g/mol
LogP2.63
Rot. Bonds5

About (3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide

(3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide (PubChem CID 102306942) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is (3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide
PubChem CID102306942
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name(3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide
SMILESCC(C)Cn1c(NC(=O)[C@@H]2CSc3ccccc3C(=O)N2)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C22H23N5O3S/c1-12(2)10-27-17-8-7-13(19(23)28)9-15(17)25-22(27)26-21(30)16-11-31-18-6-4-3-5-14(18)20(29)24-16/h3-9,12,16H,10-11H2,1-2H3,(H2,23,28)(H,24,29)(H,25,26,30)/t16-/m0/s1
InChIKeyXESJRAFQEDDCAE-INIZCTEOSA-N
XLogP2.63
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[5-carbamoyl-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]-7-chloro-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide
CID 102306939
1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxamide
CID 20814021
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 175142097
2-[(2-bromophenyl)methylamino]-1-(cyclohexylmethyl)benzimidazole-5-carboxamide
CID 46879464
1-(cyclohexylmethyl)-2-[(2-fluorophenyl)methylamino]benzimidazole-5-carboxamide
CID 46879463
2-cyclobutyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 82488604
N-(1-propylbenzimidazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119265093
1-(3-methylbutyl)-2-(naphthalen-1-ylamino)benzimidazole-5-carboxylic acid
CID 134083430
3-N-[5-(hydroxymethyl)-1-propylbenzimidazol-2-yl]benzene-1,3-dicarboxamide
CID 164600980
(2R)-N-cyclopropyl-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7246705
2-amino-1-[(2S)-2-hydroxy-2-phenylethyl]benzimidazole-5-carboxamide
CID 164903398
N-(1-propylbenzimidazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119265083

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide?
The IUPAC name of (3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide (CID 102306942) is (3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide.
What is the SMILES notation for (3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide?
The canonical SMILES for (3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide is CC(C)Cn1c(NC(=O)[C@@H]2CSc3ccccc3C(=O)N2)nc2cc(C(N)=O)ccc21.
What is the InChIKey of (3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide?
The InChIKey is XESJRAFQEDDCAE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-12(2)10-27-17-8-7-13(19(23)28)9-15(17)25-22(27)26-21(30)16-11-31-18-6-4-3-5-14(18)20(29)24-16/h3-9,12,16H,10-11H2,1-2H3,(H2,23,28)(H,24,29)(H,25,26,30)/t16-/m0/s1.
What are the key properties of (3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide?
(3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[5-carbamoyl-1-(2-methylpropyl)benzimidazol-2-yl]-5-oxo-3,4-dihydro-2H-1,4-benzothiazepine-3-carboxamide is sourced from PubChem (CID 102306942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).