N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide

C29H29N3O5 — CID 142162262

IUPACN-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)oc2-c2ccc(NC(=O)CC(C)C)cc2)c1
InChIInChI=1S/C29H29N3O5/c1-18(2)16-25(33)30-21-12-10-19(11-13-21)27-26(32-29(37-27)20-8-6-5-7-9-20)28(34)31-23-17-22(35-3)14-15-24(23)36-4/h5-15,17-18H,16H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyDAYWMCYPGDJAPK-UHFFFAOYSA-N
MW499.57 g/mol
LogP6.26
Rot. Bonds9

About N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide

N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 142162262) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide
PubChem CID142162262
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC NameN-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)oc2-c2ccc(NC(=O)CC(C)C)cc2)c1
InChIInChI=1S/C29H29N3O5/c1-18(2)16-25(33)30-21-12-10-19(11-13-21)27-26(32-29(37-27)20-8-6-5-7-9-20)28(34)31-23-17-22(35-3)14-15-24(23)36-4/h5-15,17-18H,16H2,1-4H3,(H,30,33)(H,31,34)
InChIKeyDAYWMCYPGDJAPK-UHFFFAOYSA-N
XLogP6.26
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(4-methoxybenzoyl)amino]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 70168568
5-(4-acetamidophenyl)-2-(4-tert-butylphenyl)-N-(2-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 10206250
5-(4-acetamidophenyl)-2-(4-tert-butylphenyl)-N-(2-methoxy-5-methylphenyl)-1,3-oxazole-4-carboxamide
CID 70165293
5-(4-acetamidophenyl)-2-phenyl-N-(2-phenylphenyl)-1,3-oxazole-4-carboxamide
CID 70166545
N-[4-(6,7-dimethoxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3-methylbutanamide
CID 17172080
N-(2,5-dimethoxyphenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119475
N-(2,5-dimethoxyphenyl)-4-phenylbenzamide
CID 667706
[2-(4-methoxyanilino)-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727320
N-[4-methoxy-2-(3-methylbutanoylamino)phenyl]-4-(3-methylbutanoylamino)benzamide
CID 17341352
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 4790264
5-[4-[(2-phenoxyacetyl)amino]phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 70168642
5-[4-(butanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 70167544

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide (CID 142162262) is N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide is COc1ccc(OC)c(NC(=O)c2nc(-c3ccccc3)oc2-c2ccc(NC(=O)CC(C)C)cc2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is DAYWMCYPGDJAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-18(2)16-25(33)30-21-12-10-19(11-13-21)27-26(32-29(37-27)20-8-6-5-7-9-20)28(34)31-23-17-22(35-3)14-15-24(23)36-4/h5-15,17-18H,16H2,1-4H3,(H,30,33)(H,31,34).
What are the key properties of N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide?
N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-5-[4-(3-methylbutanoylamino)phenyl]-2-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 142162262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).