2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide

C16H18N4O2S — CID 26393655

IUPAC2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide
SMILESCSCCCNC(=O)c1coc(Cn2cnc3ccccc32)n1
InChIInChI=1S/C16H18N4O2S/c1-23-8-4-7-17-16(21)13-10-22-15(19-13)9-20-11-18-12-5-2-3-6-14(12)20/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,17,21)
InChIKeyBIQHBBDRQQDLBA-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.56
Rot. Bonds7

About 2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide

2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide (PubChem CID 26393655) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide
PubChem CID26393655
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide
SMILESCSCCCNC(=O)c1coc(Cn2cnc3ccccc32)n1
InChIInChI=1S/C16H18N4O2S/c1-23-8-4-7-17-16(21)13-10-22-15(19-13)9-20-11-18-12-5-2-3-6-14(12)20/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,17,21)
InChIKeyBIQHBBDRQQDLBA-UHFFFAOYSA-N
XLogP2.56
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide (CID 26393655) is 2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide is CSCCCNC(=O)c1coc(Cn2cnc3ccccc32)n1.
What is the InChIKey of 2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide?
The InChIKey is BIQHBBDRQQDLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-23-8-4-7-17-16(21)13-10-22-15(19-13)9-20-11-18-12-5-2-3-6-14(12)20/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,17,21).
What are the key properties of 2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide?
2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-ylmethyl)-N-(3-methylsulfanylpropyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 26393655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).