2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide

C29H37N3O2 — CID 142162088

IUPAC2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide
SMILESCC1CCCCC1NC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)oc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C29H37N3O2/c1-19-9-7-8-10-24(19)30-27(33)25-26(20-13-17-23(18-14-20)32(5)6)34-28(31-25)21-11-15-22(16-12-21)29(2,3)4/h11-19,24H,7-10H2,1-6H3,(H,30,33)
InChIKeySTHMOBKLDQIXHN-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.68
Rot. Bonds5

About 2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide

2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide (PubChem CID 142162088) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide
PubChem CID142162088
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide
SMILESCC1CCCCC1NC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)oc1-c1ccc(N(C)C)cc1
InChIInChI=1S/C29H37N3O2/c1-19-9-7-8-10-24(19)30-27(33)25-26(20-13-17-23(18-14-20)32(5)6)34-28(31-25)21-11-15-22(16-12-21)29(2,3)4/h11-19,24H,7-10H2,1-6H3,(H,30,33)
InChIKeySTHMOBKLDQIXHN-UHFFFAOYSA-N
XLogP6.68
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide (CID 142162088) is 2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide is CC1CCCCC1NC(=O)c1nc(-c2ccc(C(C)(C)C)cc2)oc1-c1ccc(N(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide?
The InChIKey is STHMOBKLDQIXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-19-9-7-8-10-24(19)30-27(33)25-26(20-13-17-23(18-14-20)32(5)6)34-28(31-25)21-11-15-22(16-12-21)29(2,3)4/h11-19,24H,7-10H2,1-6H3,(H,30,33).
What are the key properties of 2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide?
2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide has a molecular weight of 459.63 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 142162088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).