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

C21H21N3O3S — CID 17454034

IUPAC4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)NCc3ccc(N4CCCC4=O)cc3)cc2N1
InChIInChI=1S/C21H21N3O3S/c25-19-9-11-28-18-8-5-15(12-17(18)23-19)21(27)22-13-14-3-6-16(7-4-14)24-10-1-2-20(24)26/h3-8,12H,1-2,9-11,13H2,(H,22,27)(H,23,25)
InChIKeyHTSKNBDRDPDVPM-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.18
Rot. Bonds4

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

4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 17454034) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID17454034
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)NCc3ccc(N4CCCC4=O)cc3)cc2N1
InChIInChI=1S/C21H21N3O3S/c25-19-9-11-28-18-8-5-15(12-17(18)23-19)21(27)22-13-14-3-6-16(7-4-14)24-10-1-2-20(24)26/h3-8,12H,1-2,9-11,13H2,(H,22,27)(H,23,25)
InChIKeyHTSKNBDRDPDVPM-UHFFFAOYSA-N
XLogP3.18
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
4-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589075
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 47043399
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17462432
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
3,4-dimethoxy-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588467
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 37014872
N-[(4-fluorophenyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 3466711
4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 46585374
N-[[4-(ethylcarbamoyl)phenyl]methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 86990016
4-[4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]phenoxy]benzamide
CID 56545380
N-[[4-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55756708

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of 4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 17454034) is 4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for 4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for 4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is O=C1CCSc2ccc(C(=O)NCc3ccc(N4CCCC4=O)cc3)cc2N1.
What is the InChIKey of 4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is HTSKNBDRDPDVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-19-9-11-28-18-8-5-15(12-17(18)23-19)21(27)22-13-14-3-6-16(7-4-14)24-10-1-2-20(24)26/h3-8,12H,1-2,9-11,13H2,(H,22,27)(H,23,25).
What are the key properties of 4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 17454034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).