5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide

C15H14N4O3S — CID 102561331

IUPAC5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc2[nH]c(=S)[nH]c2c1)c1ncoc1C1CCCO1
InChIInChI=1S/C15H14N4O3S/c20-14(12-13(22-7-16-12)11-2-1-5-21-11)17-8-3-4-9-10(6-8)19-15(23)18-9/h3-4,6-7,11H,1-2,5H2,(H,17,20)(H2,18,19,23)
InChIKeyAASUVZHMBYIDLN-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.32
Rot. Bonds3

About 5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide

5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide (PubChem CID 102561331) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide
PubChem CID102561331
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc2[nH]c(=S)[nH]c2c1)c1ncoc1C1CCCO1
InChIInChI=1S/C15H14N4O3S/c20-14(12-13(22-7-16-12)11-2-1-5-21-11)17-8-3-4-9-10(6-8)19-15(23)18-9/h3-4,6-7,11H,1-2,5H2,(H,17,20)(H2,18,19,23)
InChIKeyAASUVZHMBYIDLN-UHFFFAOYSA-N
XLogP3.32
TPSA95.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[6-(diethylamino)-3-pyridinyl]-5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carboxamide
CID 96551183
N-[[2-(hydroxymethyl)phenyl]methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide
CID 111386281
3-[[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]methyl]benzoic acid
CID 125147615
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide
CID 95351348
N-[(2-cyclobutyloxyphenyl)methyl]-5-(oxolan-2-yl)-1,3-oxazole-4-carboxamide
CID 71930731
5-[(2R)-oxolan-2-yl]-N-[[(1R,2R)-2-phenylcyclopropyl]methyl]-1,3-oxazole-4-carboxamide
CID 124737099
N-[4-(2,3-dihydro-1H-inden-5-yl)-5-methyl-1,3-thiazol-2-yl]-5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carboxamide
CID 97318846
N-(4-bromo-3-cyanophenyl)-5-pyrrolidin-2-yl-1,3-oxazole-4-carboxamide
CID 167921939
(2S)-2-benzyl-3-[[5-[(2R)-oxolan-2-yl]-1,3-oxazole-4-carbonyl]amino]propanoic acid
CID 125152186
2-benzyl-3-[[5-(oxolan-2-yl)-1,3-oxazole-4-carbonyl]amino]propanoic acid
CID 119233820
N-[(1R,6S,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-5-[(2S)-oxolan-2-yl]-1,3-oxazole-4-carboxamide
CID 100899008
(2R)-5-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide
CID 99637421

Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide (CID 102561331) is 5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide is O=C(Nc1ccc2[nH]c(=S)[nH]c2c1)c1ncoc1C1CCCO1.
What is the InChIKey of 5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is AASUVZHMBYIDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c20-14(12-13(22-7-16-12)11-2-1-5-21-11)17-8-3-4-9-10(6-8)19-15(23)18-9/h3-4,6-7,11H,1-2,5H2,(H,17,20)(H2,18,19,23).
What are the key properties of 5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide?
5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 330.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-2-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 102561331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).