2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide

C22H22N4O2 — CID 42198041

IUPAC2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide
SMILESCC[C@H](NC(=O)c1coc(Cn2cnc3ccccc32)n1)c1ccc(C)cc1
InChIInChI=1S/C22H22N4O2/c1-3-17(16-10-8-15(2)9-11-16)25-22(27)19-13-28-21(24-19)12-26-14-23-18-6-4-5-7-20(18)26/h4-11,13-14,17H,3,12H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyYOZBUFSQLUIQPT-KRWDZBQOSA-N
MW374.44 g/mol
LogP4.26
Rot. Bonds6

About 2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide

2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide (PubChem CID 42198041) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide
PubChem CID42198041
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide
SMILESCC[C@H](NC(=O)c1coc(Cn2cnc3ccccc32)n1)c1ccc(C)cc1
InChIInChI=1S/C22H22N4O2/c1-3-17(16-10-8-15(2)9-11-16)25-22(27)19-13-28-21(24-19)12-26-14-23-18-6-4-5-7-20(18)26/h4-11,13-14,17H,3,12H2,1-2H3,(H,25,27)/t17-/m0/s1
InChIKeyYOZBUFSQLUIQPT-KRWDZBQOSA-N
XLogP4.26
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide (CID 42198041) is 2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide is CC[C@H](NC(=O)c1coc(Cn2cnc3ccccc32)n1)c1ccc(C)cc1.
What is the InChIKey of 2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide?
The InChIKey is YOZBUFSQLUIQPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-3-17(16-10-8-15(2)9-11-16)25-22(27)19-13-28-21(24-19)12-26-14-23-18-6-4-5-7-20(18)26/h4-11,13-14,17H,3,12H2,1-2H3,(H,25,27)/t17-/m0/s1.
What are the key properties of 2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide?
2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide has a molecular weight of 374.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-ylmethyl)-N-[(1S)-1-(4-methylphenyl)propyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42198041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).