3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide

C31H37N5O4 — CID 69034244

About 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide

3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide (PubChem CID 69034244) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide
• PubChem CID: 69034244
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide
• SMILES: COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1ccc(C)c(-c2cc(C(=O)NCC3CCN(C)CC3)on2)c1
• InChI: InChI=1S/C31H37N5O4/c1-19-7-8-23(34-29(37)25-14-22(31(2,3)4)13-21(17-32)28(25)39-6)15-24(19)26-16-27(40-35-26)30(38)33-18-20-9-11-36(5)12-10-20/h7-8,13-16,20H,9-12,18H2,1-6H3,(H,33,38)(H,34,37)
• InChIKey: HRIPBXZOGOFNOV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 120.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide (CID 69034244) is 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide is COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1ccc(C)c(-c2cc(C(=O)NCC3CCN(C)CC3)on2)c1.

What is the InChIKey of 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide?

The InChIKey is HRIPBXZOGOFNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-19-7-8-23(34-29(37)25-14-22(31(2,3)4)13-21(17-32)28(25)39-6)15-24(19)26-16-27(40-35-26)30(38)33-18-20-9-11-36(5)12-10-20/h7-8,13-16,20H,9-12,18H2,1-6H3,(H,33,38)(H,34,37).

What are the key properties of 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide?

3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methylphenyl]-N-[(1-methylpiperidin-4-yl)methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 69034244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).