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

C21H24N4O3S — CID 40777410

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

2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 40777410) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 40777410
• Molecular Formula: C21H24N4O3S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.16
• IUPAC Name: 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)Nc3nccs3)no2)cc1
• InChI: InChI=1S/C21H24N4O3S/c1-27-18-4-2-14(3-5-18)19-12-17(25-28-19)10-16-13-22-7-6-15(16)11-20(26)24-21-23-8-9-29-21/h2-5,8-9,12,15-16,22H,6-7,10-11,13H2,1H3,(H,23,24,26)/t15-,16-/m0/s1
• InChIKey: QCTSUFDMROCFSP-HOTGVXAUSA-N
• XLogP: 3.60
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 40777410) is 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide is COc1ccc(-c2cc(C[C@H]3CNCC[C@H]3CC(=O)Nc3nccs3)no2)cc1.

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

The InChIKey is QCTSUFDMROCFSP-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-27-18-4-2-14(3-5-18)19-12-17(25-28-19)10-16-13-22-7-6-15(16)11-20(26)24-21-23-8-9-29-21/h2-5,8-9,12,15-16,22H,6-7,10-11,13H2,1H3,(H,23,24,26)/t15-,16-/m0/s1.

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

2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 412.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 40777410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).