N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide

C20H21N3O2S — CID 53182710

IUPACN-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
SMILESCC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)C3CCC3)ccc21
InChIInChI=1S/C20H21N3O2S/c1-12(2)23-16-9-8-14(22-18(24)13-5-3-6-13)11-17(16)26-19-15(20(23)25)7-4-10-21-19/h4,7-13H,3,5-6H2,1-2H3,(H,22,24)
InChIKeyMFWLMEDFDRJQSM-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.34
Rot. Bonds3

About N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide

N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide (PubChem CID 53182710) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
PubChem CID53182710
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
SMILESCC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)C3CCC3)ccc21
InChIInChI=1S/C20H21N3O2S/c1-12(2)23-16-9-8-14(22-18(24)13-5-3-6-13)11-17(16)26-19-15(20(23)25)7-4-10-21-19/h4,7-13H,3,5-6H2,1-2H3,(H,22,24)
InChIKeyMFWLMEDFDRJQSM-UHFFFAOYSA-N
XLogP4.34
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182619
3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182713
5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182689
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173469
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
CID 53182583
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide
CID 92719622
N-(2,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173479
N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide
CID 53034915
6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
6-cyclopropyl-N-(2-methylpropyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173539
2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
CID 53182663

Frequently Asked Questions

What is the IUPAC name of N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide?
The IUPAC name of N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide (CID 53182710) is N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide.
What is the SMILES notation for N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide?
The canonical SMILES for N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide is CC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)C3CCC3)ccc21.
What is the InChIKey of N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide?
The InChIKey is MFWLMEDFDRJQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-12(2)23-16-9-8-14(22-18(24)13-5-3-6-13)11-17(16)26-19-15(20(23)25)7-4-10-21-19/h4,7-13H,3,5-6H2,1-2H3,(H,22,24).
What are the key properties of N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide?
N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide has a molecular weight of 367.47 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide is sourced from PubChem (CID 53182710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).