N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide

C18H15F5N4OS3 — CID 19401979

About N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide (PubChem CID 19401979) has the molecular formula C18H15F5N4OS3 and a molecular weight of 494.54 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
• PubChem CID: 19401979
• Molecular Formula: C18H15F5N4OS3
• Molecular Weight: 494.54 g/mol
• Exact Mass: 494.03
• IUPAC Name: N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
• SMILES: CSc1nsc(SC)c1C(=O)Nc1c(C)nn(Cc2c(F)c(F)c(F)c(F)c2F)c1C
• InChI: InChI=1S/C18H15F5N4OS3/c1-6-15(24-16(28)9-17(29-3)26-31-18(9)30-4)7(2)27(25-6)5-8-10(19)12(21)14(23)13(22)11(8)20/h5H2,1-4H3,(H,24,28)
• InChIKey: UFIBLWGAKFZIFA-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide (CID 19401979) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide.

What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?

The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide is CSc1nsc(SC)c1C(=O)Nc1c(C)nn(Cc2c(F)c(F)c(F)c(F)c2F)c1C.

What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?

The InChIKey is UFIBLWGAKFZIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N4OS3/c1-6-15(24-16(28)9-17(29-3)26-31-18(9)30-4)7(2)27(25-6)5-8-10(19)12(21)14(23)13(22)11(8)20/h5H2,1-4H3,(H,24,28).

What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide?

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 19401979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).