1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide

C17H23N3O4S — CID 139007578

IUPAC1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
SMILESCC(CN1CCCC1=O)NC(=O)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C17H23N3O4S/c1-13(11-19-8-4-7-16(19)21)18-17(22)20-9-10-25(23,24)15-6-3-2-5-14(15)12-20/h2-3,5-6,13H,4,7-12H2,1H3,(H,18,22)
InChIKeyKTGXCUTXLQHYHE-UHFFFAOYSA-N
MW365.46 g/mol
LogP1.00
Rot. Bonds3

About 1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide

1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide (PubChem CID 139007578) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
PubChem CID139007578
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
SMILESCC(CN1CCCC1=O)NC(=O)N1CCS(=O)(=O)c2ccccc2C1
InChIInChI=1S/C17H23N3O4S/c1-13(11-19-8-4-7-16(19)21)18-17(22)20-9-10-25(23,24)15-6-3-2-5-14(15)12-20/h2-3,5-6,13H,4,7-12H2,1H3,(H,18,22)
InChIKeyKTGXCUTXLQHYHE-UHFFFAOYSA-N
XLogP1.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dioxo-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
CID 139007576
1-[(2S)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one
CID 124626760
1-[(2R)-2-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]propyl]pyrrolidin-2-one
CID 124626761
1-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)ethanone
CID 71255143
phenyl N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]carbamate
CID 61069095
4-methoxy-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 47328029
1,1-dioxo-N-[1-(trifluoromethyl)cyclohexyl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide
CID 154770536
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
7,7-dimethyl-N-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 124619988
N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]thiophene-2-carboxamide
CID 61062526
N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]imidazole-1-carboxamide
CID 81256957
(2S)-2-amino-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-phenylpropanamide;hydrochloride
CID 119298734

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide?
The IUPAC name of 1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide (CID 139007578) is 1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide is CC(CN1CCCC1=O)NC(=O)N1CCS(=O)(=O)c2ccccc2C1.
What is the InChIKey of 1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide?
The InChIKey is KTGXCUTXLQHYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-13(11-19-8-4-7-16(19)21)18-17(22)20-9-10-25(23,24)15-6-3-2-5-14(15)12-20/h2-3,5-6,13H,4,7-12H2,1H3,(H,18,22).
What are the key properties of 1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide?
1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide has a molecular weight of 365.46 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3,5-dihydro-2H-1λ6,4-benzothiazepine-4-carboxamide is sourced from PubChem (CID 139007578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).