2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C29H37N3O3 — CID 162917916

About 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 162917916) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• PubChem CID: 162917916
• Molecular Formula: C29H37N3O3
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.28
• IUPAC Name: 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CNC(=O)C[C@@H]2CCNC[C@H]2Cc2cc(-c3ccc(C(C)(C)C)cc3)on2)cc1
• InChI: InChI=1S/C29H37N3O3/c1-29(2,3)24-9-7-21(8-10-24)27-17-25(32-35-27)15-23-19-30-14-13-22(23)16-28(33)31-18-20-5-11-26(34-4)12-6-20/h5-12,17,22-23,30H,13-16,18-19H2,1-4H3,(H,31,33)/t22-,23+/m0/s1
• InChIKey: BFLBADDKKBYTBO-XZOQPEGZSA-N
• XLogP: 5.12
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The IUPAC name of 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 162917916) is 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The canonical SMILES for 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)C[C@@H]2CCNC[C@H]2Cc2cc(-c3ccc(C(C)(C)C)cc3)on2)cc1.

What is the InChIKey of 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

The InChIKey is BFLBADDKKBYTBO-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-29(2,3)24-9-7-21(8-10-24)27-17-25(32-35-27)15-23-19-30-14-13-22(23)16-28(33)31-18-20-5-11-26(34-4)12-6-20/h5-12,17,22-23,30H,13-16,18-19H2,1-4H3,(H,31,33)/t22-,23+/m0/s1.

What are the key properties of 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide?

2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 475.63 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 162917916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).