[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid

C31H38FN5O6S2 — CID 154976450

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

[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid (PubChem CID 154976450) has the molecular formula C31H38FN5O6S2 and a molecular weight of 659.81 g/mol. Its IUPAC name is [4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid.

Molecular Properties

• Compound Name: [4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid
• PubChem CID: 154976450
• Molecular Formula: C31H38FN5O6S2
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.22
• IUPAC Name: [4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid
• SMILES: CC(C)(C)NS(=O)(=O)c1cc(NC(=O)NCc2ccccc2F)ccc1-c1cnc(C2CCC(N(C(=O)O)C3COC3)CC2)s1
• InChI: InChI=1S/C31H38FN5O6S2/c1-31(2,3)36-45(41,42)27-14-21(35-29(38)34-15-20-6-4-5-7-25(20)32)10-13-24(27)26-16-33-28(44-26)19-8-11-22(12-9-19)37(30(39)40)23-17-43-18-23/h4-7,10,13-14,16,19,22-23,36H,8-9,11-12,15,17-18H2,1-3H3,(H,39,40)(H2,34,35,38)
• InChIKey: YYTHGSITZJACRW-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 149.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid (CID 154976450) is [4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid.

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

The canonical SMILES for [4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid is CC(C)(C)NS(=O)(=O)c1cc(NC(=O)NCc2ccccc2F)ccc1-c1cnc(C2CCC(N(C(=O)O)C3COC3)CC2)s1.

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

The InChIKey is YYTHGSITZJACRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O6S2/c1-31(2,3)36-45(41,42)27-14-21(35-29(38)34-15-20-6-4-5-7-25(20)32)10-13-24(27)26-16-33-28(44-26)19-8-11-22(12-9-19)37(30(39)40)23-17-43-18-23/h4-7,10,13-14,16,19,22-23,36H,8-9,11-12,15,17-18H2,1-3H3,(H,39,40)(H2,34,35,38).

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

[4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid has a molecular weight of 659.81 g/mol, XLogP of 5.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(tert-butylsulfamoyl)-4-[(2-fluorophenyl)methylcarbamoylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]-(oxetan-3-yl)carbamic acid is sourced from PubChem (CID 154976450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).