2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide

C17H17N7O2S — CID 42293062

IUPAC2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide
SMILESCn1cnnc1SCCNC(=O)c1coc(Cn2cnc3ccccc32)n1
InChIInChI=1S/C17H17N7O2S/c1-23-11-20-22-17(23)27-7-6-18-16(25)13-9-26-15(21-13)8-24-10-19-12-4-2-3-5-14(12)24/h2-5,9-11H,6-8H2,1H3,(H,18,25)
InChIKeyHQYSLOISSKHVHY-UHFFFAOYSA-N
MW383.44 g/mol
LogP1.72
Rot. Bonds7

About 2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide

2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 42293062) has the molecular formula C17H17N7O2S and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide
PubChem CID42293062
Molecular FormulaC17H17N7O2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide
SMILESCn1cnnc1SCCNC(=O)c1coc(Cn2cnc3ccccc32)n1
InChIInChI=1S/C17H17N7O2S/c1-23-11-20-22-17(23)27-7-6-18-16(25)13-9-26-15(21-13)8-24-10-19-12-4-2-3-5-14(12)24/h2-5,9-11H,6-8H2,1H3,(H,18,25)
InChIKeyHQYSLOISSKHVHY-UHFFFAOYSA-N
XLogP1.72
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide (CID 42293062) is 2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide is Cn1cnnc1SCCNC(=O)c1coc(Cn2cnc3ccccc32)n1.
What is the InChIKey of 2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HQYSLOISSKHVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2S/c1-23-11-20-22-17(23)27-7-6-18-16(25)13-9-26-15(21-13)8-24-10-19-12-4-2-3-5-14(12)24/h2-5,9-11H,6-8H2,1H3,(H,18,25).
What are the key properties of 2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide?
2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 383.44 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-ylmethyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42293062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).