N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide

C21H29N3O2S — CID 95802183

About N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide

N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide (PubChem CID 95802183) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide
• PubChem CID: 95802183
• Molecular Formula: C21H29N3O2S
• Molecular Weight: 387.55 g/mol
• Exact Mass: 387.20
• IUPAC Name: N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide
• SMILES: COc1ccccc1CN1CCC[C@H]([C@H](NC(=O)C(C)C)c2nccs2)C1
• InChI: InChI=1S/C21H29N3O2S/c1-15(2)20(25)23-19(21-22-10-12-27-21)17-8-6-11-24(14-17)13-16-7-4-5-9-18(16)26-3/h4-5,7,9-10,12,15,17,19H,6,8,11,13-14H2,1-3H3,(H,23,25)/t17-,19-/m0/s1
• InChIKey: HLSHJRUNUIEOPH-HKUYNNGSSA-N
• XLogP: 3.88
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.55
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide?

The IUPAC name of N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide (CID 95802183) is N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide.

What is the SMILES notation for N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide?

The canonical SMILES for N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide is COc1ccccc1CN1CCC[C@H]([C@H](NC(=O)C(C)C)c2nccs2)C1.

What is the InChIKey of N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide?

The InChIKey is HLSHJRUNUIEOPH-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-15(2)20(25)23-19(21-22-10-12-27-21)17-8-6-11-24(14-17)13-16-7-4-5-9-18(16)26-3/h4-5,7,9-10,12,15,17,19H,6,8,11,13-14H2,1-3H3,(H,23,25)/t17-,19-/m0/s1.

What are the key properties of N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide?

N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide has a molecular weight of 387.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-(1,3-thiazol-2-yl)methyl]-2-methylpropanamide is sourced from PubChem (CID 95802183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).