1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one

C16H19N3O3S — CID 3130182

IUPAC1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one
SMILESO=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCOCC1
InChIInChI=1S/C16H19N3O3S/c20-15(17-5-7-22-8-6-17)10-19-14-4-2-1-3-13(14)18(16(19)21)9-12-11-23-12/h1-4,12H,5-11H2
InChIKeyWWFFMWAODNCYNO-UHFFFAOYSA-N
MW333.41 g/mol
LogP0.78
Rot. Bonds4

About 1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one

1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one (PubChem CID 3130182) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one.

Molecular Properties

Compound Name1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one
PubChem CID3130182
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one
SMILESO=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCOCC1
InChIInChI=1S/C16H19N3O3S/c20-15(17-5-7-22-8-6-17)10-19-14-4-2-1-3-13(14)18(16(19)21)9-12-11-23-12/h1-4,12H,5-11H2
InChIKeyWWFFMWAODNCYNO-UHFFFAOYSA-N
XLogP0.78
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-Epithiopropyl)-1-(piperidinocarbonylmethyl)benzimidazol-2-one
CID 3283078
1-Methyl-3-(2-morpholin-4-yl-2-oxoethyl)benzimidazol-2-one
CID 944346
1-[2-(Azepan-1-yl)-2-oxoethyl]-3-(thiiran-2-ylmethyl)benzimidazol-2-one
CID 3130183
2H-Benzimidazol-2-one, 1,3-dihydro-1-(oxiranylmethyl)-3-(thiiranylmethyl)-
CID 374916
2-(1,2-Dihydroimidazo[1,2-a]benzimidazol-4-yl)-1-morpholin-4-ylethanone;hydrochloride
CID 6602725
2-(2,4-Dioxo-thiazolidin-3-yl)-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 653843
(3-Butoxycarbonylmethyl-2-oxo-2,3-dihydro-benzoimidazol-1-yl)-acetic acid butyl ester
CID 1894652
diethyl 2,2'-(2-oxo-1H-benzimidazole-1,3(2H)-diyl)diacetate
CID 302926
N-[2-(2-Oxo-1,3-oxazolidin-3-YL)phenyl]thiomorpholine-4-carboxamide
CID 72848232
1-morpholin-4-yl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)ethanone
CID 172467589
1,3-Bis(morpholin-4-ylmethyl)-3-hydrobenzimidazol-2-one
CID 668694
1-[2-(4-Morpholinyl)ethyl]-1,3-dihydro-2h-benzimidazol-2-one
CID 807407

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
The IUPAC name of 1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one (CID 3130182) is 1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one.
What is the SMILES notation for 1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
The canonical SMILES for 1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one is O=C(Cn1c(=O)n(CC2CS2)c2ccccc21)N1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
The InChIKey is WWFFMWAODNCYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-15(17-5-7-22-8-6-17)10-19-14-4-2-1-3-13(14)18(16(19)21)9-12-11-23-12/h1-4,12H,5-11H2.
What are the key properties of 1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one?
1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one has a molecular weight of 333.41 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-yl-2-oxoethyl)-3-(thiiran-2-ylmethyl)benzimidazol-2-one is sourced from PubChem (CID 3130182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).