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

C17H21N3O3S — CID 17462432

IUPAC4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)NCCCN3CCCC3=O)cc2N1
InChIInChI=1S/C17H21N3O3S/c21-15-6-10-24-14-5-4-12(11-13(14)19-15)17(23)18-7-2-9-20-8-1-3-16(20)22/h4-5,11H,1-3,6-10H2,(H,18,23)(H,19,21)
InChIKeyXPYNZEMTMCQIJP-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.86
Rot. Bonds5

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

4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 17462432) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID17462432
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)NCCCN3CCCC3=O)cc2N1
InChIInChI=1S/C17H21N3O3S/c21-15-6-10-24-14-5-4-12(11-13(14)19-15)17(23)18-7-2-9-20-8-1-3-16(20)22/h4-5,11H,1-3,6-10H2,(H,18,23)(H,19,21)
InChIKeyXPYNZEMTMCQIJP-UHFFFAOYSA-N
XLogP1.86
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 17462432) is 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is O=C1CCSc2ccc(C(=O)NCCCN3CCCC3=O)cc2N1.
What is the InChIKey of 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is XPYNZEMTMCQIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-15-6-10-24-14-5-4-12(11-13(14)19-15)17(23)18-7-2-9-20-8-1-3-16(20)22/h4-5,11H,1-3,6-10H2,(H,18,23)(H,19,21).
What are the key properties of 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 17462432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).