N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

C29H25F3N6OS2 — CID 3947166

About N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3947166) has the molecular formula C29H25F3N6OS2 and a molecular weight of 594.69 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3947166
• Molecular Formula: C29H25F3N6OS2
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.15
• IUPAC Name: N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
• SMILES: CC(CCc1ccccc1)NC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C29H25F3N6OS2/c1-19(10-11-20-6-3-2-4-7-20)34-27(39)24-17-40-25(35-24)18-41-28-37-36-26(21-12-14-33-15-13-21)38(28)23-9-5-8-22(16-23)29(30,31)32/h2-9,12-17,19H,10-11,18H2,1H3,(H,34,39)
• InChIKey: GXZMYEVFCVXMPW-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 3947166) is N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is CC(CCc1ccccc1)NC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

The InChIKey is GXZMYEVFCVXMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6OS2/c1-19(10-11-20-6-3-2-4-7-20)34-27(39)24-17-40-25(35-24)18-41-28-37-36-26(21-12-14-33-15-13-21)38(28)23-9-5-8-22(16-23)29(30,31)32/h2-9,12-17,19H,10-11,18H2,1H3,(H,34,39).

What are the key properties of N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?

N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 594.69 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenylbutan-2-yl)-2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3947166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).