2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

C30H37F3N4O2S — CID 3565984

About 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide

2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 3565984) has the molecular formula C30H37F3N4O2S and a molecular weight of 574.71 g/mol. Its IUPAC name is 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3565984
• Molecular Formula: C30H37F3N4O2S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.26
• IUPAC Name: 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCCCN3CCCCC3C)cs2)cc1
• InChI: InChI=1S/C30H37F3N4O2S/c1-22-7-3-4-15-37(22)16-6-14-34-29(38)27-21-40-28(35-27)20-36(18-23-10-12-26(39-2)13-11-23)19-24-8-5-9-25(17-24)30(31,32)33/h5,8-13,17,21-22H,3-4,6-7,14-16,18-20H2,1-2H3,(H,34,38)
• InChIKey: OOVLVOBFZQDLJQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide (CID 3565984) is 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide is COc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)NCCCN3CCCCC3C)cs2)cc1.

What is the InChIKey of 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?

The InChIKey is OOVLVOBFZQDLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O2S/c1-22-7-3-4-15-37(22)16-6-14-34-29(38)27-21-40-28(35-27)20-36(18-23-10-12-26(39-2)13-11-23)19-24-8-5-9-25(17-24)30(31,32)33/h5,8-13,17,21-22H,3-4,6-7,14-16,18-20H2,1-2H3,(H,34,38).

What are the key properties of 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide?

2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 574.71 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3565984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).