5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

C23H28N4O2S — CID 53173504

IUPAC5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCC(C)N1C(=O)c2cccnc2Sc2cc(C(=O)NCCCN3CCCC3)ccc21
InChIInChI=1S/C23H28N4O2S/c1-16(2)27-19-9-8-17(21(28)24-11-6-14-26-12-3-4-13-26)15-20(19)30-22-18(23(27)29)7-5-10-25-22/h5,7-10,15-16H,3-4,6,11-14H2,1-2H3,(H,24,28)
InChIKeyDSOHNKWTSPVRBX-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.82
Rot. Bonds6

About 5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 53173504) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound Name5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID53173504
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCC(C)N1C(=O)c2cccnc2Sc2cc(C(=O)NCCCN3CCCC3)ccc21
InChIInChI=1S/C23H28N4O2S/c1-16(2)27-19-9-8-17(21(28)24-11-6-14-26-12-3-4-13-26)15-20(19)30-22-18(23(27)29)7-5-10-25-22/h5,7-10,15-16H,3-4,6,11-14H2,1-2H3,(H,24,28)
InChIKeyDSOHNKWTSPVRBX-UHFFFAOYSA-N
XLogP3.82
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-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

5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173463
N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173472
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-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173546
9-[4-(2-methylpropyl)piperazine-1-carbonyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-5-one
CID 53173503
N-(3,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173476
6-propan-2-yl-9-(4-prop-2-enylpiperazine-1-carbonyl)pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 53173501
N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 50848262
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

Frequently Asked Questions

What is the IUPAC name of 5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of 5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 53173504) is 5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for 5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for 5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is CC(C)N1C(=O)c2cccnc2Sc2cc(C(=O)NCCCN3CCCC3)ccc21.
What is the InChIKey of 5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is DSOHNKWTSPVRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-16(2)27-19-9-8-17(21(28)24-11-6-14-26-12-3-4-13-26)15-20(19)30-22-18(23(27)29)7-5-10-25-22/h5,7-10,15-16H,3-4,6,11-14H2,1-2H3,(H,24,28).
What are the key properties of 5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 53173504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).