3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C12H13N3O3S — CID 43582193

IUPAC3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H13N3O3S/c16-12(15-3-5-19(17,18)6-4-15)9-1-2-10-11(7-9)14-8-13-10/h1-2,7-8H,3-6H2,(H,13,14)
InChIKeyJHHLZPHGUWMLCF-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.43
Rot. Bonds1

About 3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 43582193) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID43582193
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C12H13N3O3S/c16-12(15-3-5-19(17,18)6-4-15)9-1-2-10-11(7-9)14-8-13-10/h1-2,7-8H,3-6H2,(H,13,14)
InChIKeyJHHLZPHGUWMLCF-UHFFFAOYSA-N
XLogP0.43
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
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3H-benzimidazol-5-yl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110814747
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
[4-(3-aminopyrazine-2-carbonyl)piperazin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 126783994
3H-benzimidazol-5-yl-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586479
3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069
prop-2-enyl 4-(3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 108569341
3H-benzimidazol-5-yl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 99200972
3H-benzimidazol-5-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56802688
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of 3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 43582193) is 3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is O=C(c1ccc2nc[nH]c2c1)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is JHHLZPHGUWMLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-12(15-3-5-19(17,18)6-4-15)9-1-2-10-11(7-9)14-8-13-10/h1-2,7-8H,3-6H2,(H,13,14).
What are the key properties of 3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 279.32 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 43582193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).