3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide

C22H21FN4O2 — CID 46978173

IUPAC3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(F)cc2)no1)c1nc2ccccc2n1C(C)C
InChIInChI=1S/C22H21FN4O2/c1-13(2)27-19-7-5-4-6-17(19)25-21(27)14(3)24-22(28)20-12-18(26-29-20)15-8-10-16(23)11-9-15/h4-14H,1-3H3,(H,24,28)
InChIKeyWOKQCMFLIYSQGD-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.90
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide

3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide (PubChem CID 46978173) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide
PubChem CID46978173
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide
SMILESCC(NC(=O)c1cc(-c2ccc(F)cc2)no1)c1nc2ccccc2n1C(C)C
InChIInChI=1S/C22H21FN4O2/c1-13(2)27-19-7-5-4-6-17(19)25-21(27)14(3)24-22(28)20-12-18(26-29-20)15-8-10-16(23)11-9-15/h4-14H,1-3H3,(H,24,28)
InChIKeyWOKQCMFLIYSQGD-UHFFFAOYSA-N
XLogP4.90
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
CID 25190517
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CID 44588580
N-(1-(3-amino-3-oxopropyl)-5-(N-methylcyclohexanecarboxamido)-1H-benzo[d]imidazol-2-yl)isoxazole-5-carboxamide
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N-(5-((cyclohexylamino)methyl)-1-(3-methoxypropyl)-1H-benzo[d]imidazol-2-yl)isoxazole-5-carboxamide
CID 44589794
N-(1-(3-methoxypropyl)-5-((phenylamino)methyl)-1H-benzo[d]imidazol-2-yl)isoxazole-5-carboxamide
CID 44589795
N-benzyl-3-[6-methyl-2-(propylamino)pyrimidin-4-yl]-1,2-oxazole-5-carboxamide
CID 16682194
1H-benzimidazol-2-ylmethyl (E,4R)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 71455115
N-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenyl]acetamide
CID 137641504
2-[5-(3,5-Dimethyl-1,2-oxazol-4-yl)-2-(2-phenylethyl)benzimidazol-1-yl]-1-morpholin-4-ylethanone
CID 137649906
1-Oxo-N-(3-phenyl-1,2-oxazol-5-yl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]benzimidazole-8-carboxamide
CID 68322670
1,3-Dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methyl]purine-2,6-dione
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CID 51361477

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide (CID 46978173) is 3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide is CC(NC(=O)c1cc(-c2ccc(F)cc2)no1)c1nc2ccccc2n1C(C)C.
What is the InChIKey of 3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide?
The InChIKey is WOKQCMFLIYSQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-13(2)27-19-7-5-4-6-17(19)25-21(27)14(3)24-22(28)20-12-18(26-29-20)15-8-10-16(23)11-9-15/h4-14H,1-3H3,(H,24,28).
What are the key properties of 3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide?
3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide has a molecular weight of 392.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[1-(1-propan-2-ylbenzimidazol-2-yl)ethyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 46978173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).