N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide

C19H19N3O2S — CID 3236612

IUPACN-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide
SMILESCN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCCC3)cc21
InChIInChI=1S/C19H19N3O2S/c1-21-15-12-13(20-19(24)22-10-4-5-11-22)8-9-17(15)25-16-7-3-2-6-14(16)18(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,20,24)
InChIKeyYRJSXTZPEOLILU-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.06
Rot. Bonds1

About N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide

N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide (PubChem CID 3236612) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide
PubChem CID3236612
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide
SMILESCN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCCC3)cc21
InChIInChI=1S/C19H19N3O2S/c1-21-15-12-13(20-19(24)22-10-4-5-11-22)8-9-17(15)25-16-7-3-2-6-14(16)18(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,20,24)
InChIKeyYRJSXTZPEOLILU-UHFFFAOYSA-N
XLogP4.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Propylbenzo[b][1,4]benzothiazepin-6-one
CID 453911
1-(5-Ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-methyl-3-nitrophenyl)urea
CID 16031499
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-2-isopropylsulfanyl-benzamide
CID 6498925
N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11849153
PfG6PDH inhibitor ML304
CID 56639562
N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide
CID 57383398
(11S)-5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383401
N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383406
5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383412
N-(3-acetylphenyl)-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)urea
CID 3243309
N-[3-(dipropylamino)propyl]-10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 3244309

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide (CID 3236612) is N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide is CN1C(=O)c2ccccc2Sc2ccc(NC(=O)N3CCCC3)cc21.
What is the InChIKey of N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide?
The InChIKey is YRJSXTZPEOLILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-21-15-12-13(20-19(24)22-10-4-5-11-22)8-9-17(15)25-16-7-3-2-6-14(16)18(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,20,24).
What are the key properties of N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide?
N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 3236612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).