2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide

C22H22N4O3 — CID 45178570

IUPAC2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide
SMILESCN(CCC(O)c1ccccc1)C(=O)c1coc(Cn2cnc3ccccc32)n1
InChIInChI=1S/C22H22N4O3/c1-25(12-11-20(27)16-7-3-2-4-8-16)22(28)18-14-29-21(24-18)13-26-15-23-17-9-5-6-10-19(17)26/h2-10,14-15,20,27H,11-13H2,1H3
InChIKeySDHXKQYQQNWFRV-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.27
Rot. Bonds7

About 2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide

2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide (PubChem CID 45178570) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide
PubChem CID45178570
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide
SMILESCN(CCC(O)c1ccccc1)C(=O)c1coc(Cn2cnc3ccccc32)n1
InChIInChI=1S/C22H22N4O3/c1-25(12-11-20(27)16-7-3-2-4-8-16)22(28)18-14-29-21(24-18)13-26-15-23-17-9-5-6-10-19(17)26/h2-10,14-15,20,27H,11-13H2,1H3
InChIKeySDHXKQYQQNWFRV-UHFFFAOYSA-N
XLogP3.27
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide (CID 45178570) is 2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide is CN(CCC(O)c1ccccc1)C(=O)c1coc(Cn2cnc3ccccc32)n1.
What is the InChIKey of 2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is SDHXKQYQQNWFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-25(12-11-20(27)16-7-3-2-4-8-16)22(28)18-14-29-21(24-18)13-26-15-23-17-9-5-6-10-19(17)26/h2-10,14-15,20,27H,11-13H2,1H3.
What are the key properties of 2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide?
2-(benzimidazol-1-ylmethyl)-N-(3-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.27, 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-hydroxy-3-phenylpropyl)-N-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 45178570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).