1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide

C28H34N6O3 — CID 11272041

About 1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide

1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (PubChem CID 11272041) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
• PubChem CID: 11272041
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: 1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
• SMILES: Cc1nc2cc(C(C)(C)C)cc(NC(=O)c3ccc(C)c(-n4cc(C(=O)NCC(C)(C)C)nn4)c3)c2o1
• InChI: InChI=1S/C28H34N6O3/c1-16-9-10-18(11-23(16)34-14-22(32-33-34)26(36)29-15-27(3,4)5)25(35)31-21-13-19(28(6,7)8)12-20-24(21)37-17(2)30-20/h9-14H,15H2,1-8H3,(H,29,36)(H,31,35)
• InChIKey: MJGVATVYMAYMSR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?

The IUPAC name of 1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (CID 11272041) is 1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.

What is the SMILES notation for 1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?

The canonical SMILES for 1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is Cc1nc2cc(C(C)(C)C)cc(NC(=O)c3ccc(C)c(-n4cc(C(=O)NCC(C)(C)C)nn4)c3)c2o1.

What is the InChIKey of 1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?

The InChIKey is MJGVATVYMAYMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-16-9-10-18(11-23(16)34-14-22(32-33-34)26(36)29-15-27(3,4)5)25(35)31-21-13-19(28(6,7)8)12-20-24(21)37-17(2)30-20/h9-14H,15H2,1-8H3,(H,29,36)(H,31,35).

What are the key properties of 1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?

1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-2-methylphenyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 11272041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).