5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

C23H26N4O3S — CID 53173463

IUPAC5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCC(C)N1C(=O)c2cccnc2Sc2cc(C(=O)NCCCN3CCCC3=O)ccc21
InChIInChI=1S/C23H26N4O3S/c1-15(2)27-18-9-8-16(21(29)24-11-5-13-26-12-4-7-20(26)28)14-19(18)31-22-17(23(27)30)6-3-10-25-22/h3,6,8-10,14-15H,4-5,7,11-13H2,1-2H3,(H,24,29)
InChIKeyIDOHCPTYOLNQNH-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.34
Rot. Bonds6

About 5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 53173463) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound Name5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID53173463
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCC(C)N1C(=O)c2cccnc2Sc2cc(C(=O)NCCCN3CCCC3=O)ccc21
InChIInChI=1S/C23H26N4O3S/c1-15(2)27-18-9-8-16(21(29)24-11-5-13-26-12-4-7-20(26)28)14-19(18)31-22-17(23(27)30)6-3-10-25-22/h3,6,8-10,14-15H,4-5,7,11-13H2,1-2H3,(H,24,29)
InChIKeyIDOHCPTYOLNQNH-UHFFFAOYSA-N
XLogP3.34
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173504
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173469
N-(3,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173476
9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one
CID 53173503
N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173546
6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 53173501
N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182710
N-(2,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173479
5-oxo-N-propan-2-yl-6-propylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173439
6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
3-amino-4-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 89388512

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of 5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 53173463) is 5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for 5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for 5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is CC(C)N1C(=O)c2cccnc2Sc2cc(C(=O)NCCCN3CCCC3=O)ccc21.
What is the InChIKey of 5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is IDOHCPTYOLNQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15(2)27-18-9-8-16(21(29)24-11-5-13-26-12-4-7-20(26)28)14-19(18)31-22-17(23(27)30)6-3-10-25-22/h3,6,8-10,14-15H,4-5,7,11-13H2,1-2H3,(H,24,29).
What are the key properties of 5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 53173463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).