N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide

C31H32F3N3O3S — CID 5079466

About N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 5079466) has the molecular formula C31H32F3N3O3S and a molecular weight of 583.68 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 5079466
• Molecular Formula: C31H32F3N3O3S
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.21
• IUPAC Name: N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide
• SMILES: COCCCNC(=O)c1csc(CN(Cc2ccc(OCc3ccccc3)cc2)Cc2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C31H32F3N3O3S/c1-39-16-6-15-35-30(38)28-22-41-29(36-28)20-37(19-25-9-5-10-26(17-25)31(32,33)34)18-23-11-13-27(14-12-23)40-21-24-7-3-2-4-8-24/h2-5,7-14,17,22H,6,15-16,18-21H2,1H3,(H,35,38)
• InChIKey: FQKXHJZDRZWXTK-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	6.71
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 N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 5079466) is N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide is COCCCNC(=O)c1csc(CN(Cc2ccc(OCc3ccccc3)cc2)Cc2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is FQKXHJZDRZWXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O3S/c1-39-16-6-15-35-30(38)28-22-41-29(36-28)20-37(19-25-9-5-10-26(17-25)31(32,33)34)18-23-11-13-27(14-12-23)40-21-24-7-3-2-4-8-24/h2-5,7-14,17,22H,6,15-16,18-21H2,1H3,(H,35,38).

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

N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 583.68 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-2-[[(4-phenylmethoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 5079466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).