2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one

C17H17N3O2S — CID 46326124

IUPAC2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one
SMILESO=C(c1cc(=O)n2c(nc3ccccc32)s1)N1CCCCCC1
InChIInChI=1S/C17H17N3O2S/c21-15-11-14(16(22)19-9-5-1-2-6-10-19)23-17-18-12-7-3-4-8-13(12)20(15)17/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyHSZFWWWBRAXYKP-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.93
Rot. Bonds1

About 2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one

2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one (PubChem CID 46326124) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one
PubChem CID46326124
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one
SMILESO=C(c1cc(=O)n2c(nc3ccccc32)s1)N1CCCCCC1
InChIInChI=1S/C17H17N3O2S/c21-15-11-14(16(22)19-9-5-1-2-6-10-19)23-17-18-12-7-3-4-8-13(12)20(15)17/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyHSZFWWWBRAXYKP-UHFFFAOYSA-N
XLogP2.93
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclooctyl-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326113
(1-methylbenzimidazol-2-yl)-piperidin-1-ylmethanone
CID 110469012
N-(2,5-difluorophenyl)-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326156
N-(4-ethylphenyl)-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 802231
N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 92869928
N-(4-bromo-3-methylphenyl)-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326150
N-(4-chloro-2-methylphenyl)-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326110
N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326188
azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 2394761
4-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326206
(2Z)-2-[(2-methyl-4-piperidin-1-ylphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124546854
azepan-1-yl(quinolin-2-yl)methanone
CID 7779308

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one?
The IUPAC name of 2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one (CID 46326124) is 2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one.
What is the SMILES notation for 2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one?
The canonical SMILES for 2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one is O=C(c1cc(=O)n2c(nc3ccccc32)s1)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one?
The InChIKey is HSZFWWWBRAXYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c21-15-11-14(16(22)19-9-5-1-2-6-10-19)23-17-18-12-7-3-4-8-13(12)20(15)17/h3-4,7-8,11H,1-2,5-6,9-10H2.
What are the key properties of 2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one?
2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one has a molecular weight of 327.41 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-[1,3]thiazino[3,2-a]benzimidazol-4-one is sourced from PubChem (CID 46326124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).