N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide

C27H32ClN3O2S — CID 10141641

About N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide

N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 10141641) has the molecular formula C27H32ClN3O2S and a molecular weight of 498.09 g/mol. Its IUPAC name is N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
• PubChem CID: 10141641
• Molecular Formula: C27H32ClN3O2S
• Molecular Weight: 498.09 g/mol
• Exact Mass: 497.19
• IUPAC Name: N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
• SMILES: COc1ccc(CC(=O)N(Cc2ccc(C)cc2)C2CCN(Cc3nc(CCl)cs3)CC2)cc1
• InChI: InChI=1S/C27H32ClN3O2S/c1-20-3-5-22(6-4-20)17-31(27(32)15-21-7-9-25(33-2)10-8-21)24-11-13-30(14-12-24)18-26-29-23(16-28)19-34-26/h3-10,19,24H,11-18H2,1-2H3
• InChIKey: XBCVEOZEEBQAGM-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.09
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide (CID 10141641) is N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide.

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

The canonical SMILES for N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide is COc1ccc(CC(=O)N(Cc2ccc(C)cc2)C2CCN(Cc3nc(CCl)cs3)CC2)cc1.

What is the InChIKey of N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide?

The InChIKey is XBCVEOZEEBQAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2S/c1-20-3-5-22(6-4-20)17-31(27(32)15-21-7-9-25(33-2)10-8-21)24-11-13-30(14-12-24)18-26-29-23(16-28)19-34-26/h3-10,19,24H,11-18H2,1-2H3.

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

N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 498.09 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]piperidin-4-yl]-2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 10141641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).