[4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid

C25H30F3N5O4S2 — CID 155100759

About [4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid

[4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid (PubChem CID 155100759) has the molecular formula C25H30F3N5O4S2 and a molecular weight of 585.67 g/mol. Its IUPAC name is [4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
• PubChem CID: 155100759
• Molecular Formula: C25H30F3N5O4S2
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.17
• IUPAC Name: [4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid
• SMILES: CC(C)(C)NS(=O)(=O)c1cc(-c2cnn(CC(F)(F)F)c2)ccc1-c1cnc(C2CCC(NC(=O)O)CC2)s1
• InChI: InChI=1S/C25H30F3N5O4S2/c1-24(2,3)32-39(36,37)21-10-16(17-11-30-33(13-17)14-25(26,27)28)6-9-19(21)20-12-29-22(38-20)15-4-7-18(8-5-15)31-23(34)35/h6,9-13,15,18,31-32H,4-5,7-8,14H2,1-3H3,(H,34,35)
• InChIKey: YXDGYCUWCKSAPK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?

The IUPAC name of [4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid (CID 155100759) is [4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid.

What is the SMILES notation for [4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?

The canonical SMILES for [4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid is CC(C)(C)NS(=O)(=O)c1cc(-c2cnn(CC(F)(F)F)c2)ccc1-c1cnc(C2CCC(NC(=O)O)CC2)s1.

What is the InChIKey of [4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?

The InChIKey is YXDGYCUWCKSAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O4S2/c1-24(2,3)32-39(36,37)21-10-16(17-11-30-33(13-17)14-25(26,27)28)6-9-19(21)20-12-29-22(38-20)15-4-7-18(8-5-15)31-23(34)35/h6,9-13,15,18,31-32H,4-5,7-8,14H2,1-3H3,(H,34,35).

What are the key properties of [4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid?

[4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid has a molecular weight of 585.67 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(tert-butylsulfamoyl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 155100759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).