1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one

C17H21N3O2S — CID 3283078

IUPAC1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one
SMILESO=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCCCC1
InChIInChI=1S/C17H21N3O2S/c21-16(18-8-4-1-5-9-18)11-20-15-7-3-2-6-14(15)19(17(20)22)10-13-12-23-13/h2-3,6-7,13H,1,4-5,8-12H2
InChIKeyZOYAHMWCMWJQKQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.93
Rot. Bonds4

About 1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one

1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one (PubChem CID 3283078) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one
PubChem CID3283078
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one
SMILESO=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCCCC1
InChIInChI=1S/C17H21N3O2S/c21-16(18-8-4-1-5-9-18)11-20-15-7-3-2-6-14(15)19(17(20)22)10-13-12-23-13/h2-3,6-7,13H,1,4-5,8-12H2
InChIKeyZOYAHMWCMWJQKQ-UHFFFAOYSA-N
XLogP1.93
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.93
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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Related Compounds

1-(2-methyl-2-propen-1-yl)-3-(2-thiiranylmethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 2847060
1-Methyl-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one
CID 944346
N,N-diethyl-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 946369
1-[2-(Azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one
CID 3130183
2-(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetamide
CID 663461
N,N-dimethyl-2-(3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetamide
CID 664799
3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-7-phenyl-
CID 13405266
2-(2-Mercapto-1H-benzo[d]imidazol-1-yl)-1-(piperidin-1-yl)ethanone
CID 18524181
2-Phenyldihydroimidazo(1,5-c)(1,3)thiazine-1,3(2H,7H)-dione
CID 341013
1-Benzyl-3-(thiiran-2-ylmethyl)benzimidazol-2-one
CID 374923
3-(2,3-Epithiopropyl)-1-(morpholinocarbonylmethyl)benzimidazol-2-one
CID 3130182
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-sulfanylethyl)acetamide
CID 177680107

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
The IUPAC name of 1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one (CID 3283078) is 1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one.
What is the SMILES notation for 1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
The canonical SMILES for 1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one is O=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCCCC1.
What is the InChIKey of 1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
The InChIKey is ZOYAHMWCMWJQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-16(18-8-4-1-5-9-18)11-20-15-7-3-2-6-14(15)19(17(20)22)10-13-12-23-13/h2-3,6-7,13H,1,4-5,8-12H2.
What are the key properties of 1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one has a molecular weight of 331.44 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-2-piperidin-1-ylethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one is sourced from PubChem (CID 3283078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).