N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide

C34H34F3N5O2S — CID 152897091

About N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide

N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide (PubChem CID 152897091) has the molecular formula C34H34F3N5O2S and a molecular weight of 633.74 g/mol. Its IUPAC name is N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide
• PubChem CID: 152897091
• Molecular Formula: C34H34F3N5O2S
• Molecular Weight: 633.74 g/mol
• Exact Mass: 633.24
• IUPAC Name: N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide
• SMILES: Cc1ccc(C(C)C)c(-n2c(C)cs/c2=N\C(=O)CCCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C34H34F3N5O2S/c1-22(2)29-18-9-23(3)19-30(29)42-24(4)20-45-33(42)39-31(43)8-6-5-7-25-10-12-26(13-11-25)32-38-21-41(40-32)27-14-16-28(17-15-27)44-34(35,36)37/h9-22H,5-8H2,1-4H3/b39-33-
• InChIKey: UEPFSMSYUFFNON-SCURRHDHSA-N
• XLogP: 8.27
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.74
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

The IUPAC name of N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide (CID 152897091) is N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide.

What is the SMILES notation for N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

The canonical SMILES for N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide is Cc1ccc(C(C)C)c(-n2c(C)cs/c2=N\C(=O)CCCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

The InChIKey is UEPFSMSYUFFNON-SCURRHDHSA-N. The full InChI is InChI=1S/C34H34F3N5O2S/c1-22(2)29-18-9-23(3)19-30(29)42-24(4)20-45-33(42)39-31(43)8-6-5-7-25-10-12-26(13-11-25)32-38-21-41(40-32)27-14-16-28(17-15-27)44-34(35,36)37/h9-22H,5-8H2,1-4H3/b39-33-.

What are the key properties of N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide?

N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide has a molecular weight of 633.74 g/mol, XLogP of 8.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-5-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pentanamide is sourced from PubChem (CID 152897091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).