5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

C28H25N3O3 — CID 24901441

IUPAC5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@H]3C[C@@H]3c3ccccc3)cc2)c1
InChIInChI=1S/C28H25N3O3/c1-18(32)30-23-9-5-8-22(15-23)20-12-10-19(11-13-20)14-26-27(29-17-34-26)28(33)31-25-16-24(25)21-6-3-2-4-7-21/h2-13,15,17,24-25H,14,16H2,1H3,(H,30,32)(H,31,33)/t24-,25+/m1/s1
InChIKeyIXLVUUFUDRJUSL-RPBOFIJWSA-N
MW451.53 g/mol
LogP5.18
Rot. Bonds7

About 5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide

5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide (PubChem CID 24901441) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
PubChem CID24901441
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide
SMILESCC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@H]3C[C@@H]3c3ccccc3)cc2)c1
InChIInChI=1S/C28H25N3O3/c1-18(32)30-23-9-5-8-22(15-23)20-12-10-19(11-13-20)14-26-27(29-17-34-26)28(33)31-25-16-24(25)21-6-3-2-4-7-21/h2-13,15,17,24-25H,14,16H2,1H3,(H,30,32)(H,31,33)/t24-,25+/m1/s1
InChIKeyIXLVUUFUDRJUSL-RPBOFIJWSA-N
XLogP5.18
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide (CID 24901441) is 5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide is CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@H]3C[C@@H]3c3ccccc3)cc2)c1.
What is the InChIKey of 5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide?
The InChIKey is IXLVUUFUDRJUSL-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-18(32)30-23-9-5-8-22(15-23)20-12-10-19(11-13-20)14-26-27(29-17-34-26)28(33)31-25-16-24(25)21-6-3-2-4-7-21/h2-13,15,17,24-25H,14,16H2,1H3,(H,30,32)(H,31,33)/t24-,25+/m1/s1.
What are the key properties of 5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide?
5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-acetamidophenyl)phenyl]methyl]-N-[(1S,2R)-2-phenylcyclopropyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 24901441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).