1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one

C18H23N3O2S — CID 3130183

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one
SMILESO=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCCCCC1
InChIInChI=1S/C18H23N3O2S/c22-17(19-9-5-1-2-6-10-19)12-21-16-8-4-3-7-15(16)20(18(21)23)11-14-13-24-14/h3-4,7-8,14H,1-2,5-6,9-13H2
InChIKeyHMOCXMMCBDETKF-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.32
Rot. Bonds4

About 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one

1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one (PubChem CID 3130183) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one
PubChem CID3130183
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one
SMILESO=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCCCCC1
InChIInChI=1S/C18H23N3O2S/c22-17(19-9-5-1-2-6-10-19)12-21-16-8-4-3-7-15(16)20(18(21)23)11-14-13-24-14/h3-4,7-8,14H,1-2,5-6,9-13H2
InChIKeyHMOCXMMCBDETKF-UHFFFAOYSA-N
XLogP2.32
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one (CID 3130183) is 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one is O=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
The InChIKey is HMOCXMMCBDETKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c22-17(19-9-5-1-2-6-10-19)12-21-16-8-4-3-7-15(16)20(18(21)23)11-14-13-24-14/h3-4,7-8,14H,1-2,5-6,9-13H2.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one has a molecular weight of 345.47 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one is sourced from PubChem (CID 3130183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).