formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide

C30H39F3N4O6S2 — CID 143561768

About formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide

formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide (PubChem CID 143561768) has the molecular formula C30H39F3N4O6S2 and a molecular weight of 672.79 g/mol. Its IUPAC name is formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide.

Molecular Properties

• Compound Name: formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide
• PubChem CID: 143561768
• Molecular Formula: C30H39F3N4O6S2
• Molecular Weight: 672.79 g/mol
• Exact Mass: 672.23
• IUPAC Name: formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide
• SMILES: CCCc1ccc(CNC=O)cc1.CCCc1sc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc1C.O=CO
• InChI: InChI=1S/C18H22F3N3O3S2.C11H15NO.CH2O2/c1-3-4-16-13(2)22-17(28-16)23-9-11-24(12-10-23)29(25,26)15-7-5-14(6-8-15)27-18(19,20)21;1-2-3-10-4-6-11(7-5-10)8-12-9-13;2-1-3/h5-8H,3-4,9-12H2,1-2H3;4-7,9H,2-3,8H2,1H3,(H,12,13);1H,(H,2,3)
• InChIKey: PKKCUQXCWSGWLJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.79
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide?

The IUPAC name of formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide (CID 143561768) is formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide.

What is the SMILES notation for formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide?

The canonical SMILES for formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide is CCCc1ccc(CNC=O)cc1.CCCc1sc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)nc1C.O=CO.

What is the InChIKey of formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide?

The InChIKey is PKKCUQXCWSGWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3S2.C11H15NO.CH2O2/c1-3-4-16-13(2)22-17(28-16)23-9-11-24(12-10-23)29(25,26)15-7-5-14(6-8-15)27-18(19,20)21;1-2-3-10-4-6-11(7-5-10)8-12-9-13;2-1-3/h5-8H,3-4,9-12H2,1-2H3;4-7,9H,2-3,8H2,1H3,(H,12,13);1H,(H,2,3).

What are the key properties of formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide?

formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide has a molecular weight of 672.79 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;4-methyl-5-propyl-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole;N-[(4-propylphenyl)methyl]formamide is sourced from PubChem (CID 143561768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).