6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

C20H21N3O2S — CID 53173539

IUPAC6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCC(C)CNC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1
InChIInChI=1S/C20H21N3O2S/c1-12(2)11-22-18(24)13-5-8-16-17(10-13)26-19-15(4-3-9-21-19)20(25)23(16)14-6-7-14/h3-5,8-10,12,14H,6-7,11H2,1-2H3,(H,22,24)
InChIKeyPMINNXNHXIFMTE-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.74
Rot. Bonds4

About 6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide

6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (PubChem CID 53173539) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
PubChem CID53173539
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
SMILESCC(C)CNC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1
InChIInChI=1S/C20H21N3O2S/c1-12(2)11-22-18(24)13-5-8-16-17(10-13)26-19-15(4-3-9-21-19)20(25)23(16)14-6-7-14/h3-5,8-10,12,14H,6-7,11H2,1-2H3,(H,22,24)
InChIKeyPMINNXNHXIFMTE-UHFFFAOYSA-N
XLogP3.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-6-cyclopropyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173546
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
N-(2-morpholin-4-ylethyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173472
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173469
5-oxo-6-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173504
6-ethyl-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 95102327
5-oxo-N-propan-2-yl-6-propylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173439
N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173484
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173463
6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
N-(3,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173476
N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 50848262

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The IUPAC name of 6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide (CID 53173539) is 6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is CC(C)CNC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1.
What is the InChIKey of 6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
The InChIKey is PMINNXNHXIFMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-12(2)11-22-18(24)13-5-8-16-17(10-13)26-19-15(4-3-9-21-19)20(25)23(16)14-6-7-14/h3-5,8-10,12,14H,6-7,11H2,1-2H3,(H,22,24).
What are the key properties of 6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide?
6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide is sourced from PubChem (CID 53173539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).