(3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

C23H29N3O2S — CID 145147823

IUPAC(3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)[C@@H](NC)CS2
InChIInChI=1S/C23H29N3O2S/c1-4-5-12-25-22(27)18-10-11-21-20(13-18)26(23(28)19(24-3)15-29-21)14-17-8-6-16(2)7-9-17/h6-11,13,19,24H,4-5,12,14-15H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyKGXPCLQIOHZCDE-IBGZPJMESA-N
MW411.57 g/mol
LogP3.75
Rot. Bonds7

About (3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

(3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (PubChem CID 145147823) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is (3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name(3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
PubChem CID145147823
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name(3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)[C@@H](NC)CS2
InChIInChI=1S/C23H29N3O2S/c1-4-5-12-25-22(27)18-10-11-21-20(13-18)26(23(28)19(24-3)15-29-21)14-17-8-6-16(2)7-9-17/h6-11,13,19,24H,4-5,12,14-15H2,1-3H3,(H,25,27)/t19-/m0/s1
InChIKeyKGXPCLQIOHZCDE-IBGZPJMESA-N
XLogP3.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide with MolForge

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Related Compounds

tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134608981
tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134608826
tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-4-oxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134608940
tert-butyl N-[(3R)-5-[(4-methoxyphenyl)methyl]-7-[(4-methoxyphenyl)methylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609050
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111
(3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134608938
N-(3-methoxypropyl)-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5233304
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609320
4-[(4-methylphenyl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876278
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 162073750
N-[3-(diethylamino)propyl]-5-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4077357
(3S)-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-3-(propylsulfonylamino)-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 10719482

Frequently Asked Questions

What is the IUPAC name of (3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of (3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (CID 145147823) is (3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for (3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for (3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is CCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)[C@@H](NC)CS2.
What is the InChIKey of (3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
The InChIKey is KGXPCLQIOHZCDE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-4-5-12-25-22(27)18-10-11-21-20(13-18)26(23(28)19(24-3)15-29-21)14-17-8-6-16(2)7-9-17/h6-11,13,19,24H,4-5,12,14-15H2,1-3H3,(H,25,27)/t19-/m0/s1.
What are the key properties of (3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?
(3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide has a molecular weight of 411.57 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-butyl-3-(methylamino)-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 145147823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).