(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide

C31H33N3O4 — CID 95083829

About (2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide

(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide (PubChem CID 95083829) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
• PubChem CID: 95083829
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: (2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide
• SMILES: COc1ccc(CNC(=O)[C@@H](C)C2CCN(C(=O)c3ccc4oc(-c5ccc(C)cc5)nc4c3)CC2)cc1
• InChI: InChI=1S/C31H33N3O4/c1-20-4-8-24(9-5-20)30-33-27-18-25(10-13-28(27)38-30)31(36)34-16-14-23(15-17-34)21(2)29(35)32-19-22-6-11-26(37-3)12-7-22/h4-13,18,21,23H,14-17,19H2,1-3H3,(H,32,35)/t21-/m0/s1
• InChIKey: DBMCXXKUIWKAGV-NRFANRHFSA-N
• XLogP: 5.62
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide?

The IUPAC name of (2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide (CID 95083829) is (2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide.

What is the SMILES notation for (2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide?

The canonical SMILES for (2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide is COc1ccc(CNC(=O)[C@@H](C)C2CCN(C(=O)c3ccc4oc(-c5ccc(C)cc5)nc4c3)CC2)cc1.

What is the InChIKey of (2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide?

The InChIKey is DBMCXXKUIWKAGV-NRFANRHFSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-20-4-8-24(9-5-20)30-33-27-18-25(10-13-28(27)38-30)31(36)34-16-14-23(15-17-34)21(2)29(35)32-19-22-6-11-26(37-3)12-7-22/h4-13,18,21,23H,14-17,19H2,1-3H3,(H,32,35)/t21-/m0/s1.

What are the key properties of (2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide?

(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide has a molecular weight of 511.62 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-methoxyphenyl)methyl]-2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 95083829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).