5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

C26H38ClN3O4S2 — CID 118185798

About 5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (PubChem CID 118185798) has the molecular formula C26H38ClN3O4S2 and a molecular weight of 556.19 g/mol. Its IUPAC name is 5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 118185798
• Molecular Formula: C26H38ClN3O4S2
• Molecular Weight: 556.19 g/mol
• Exact Mass: 555.20
• IUPAC Name: 5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
• SMILES: Cc1c(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CCCCC2)ccc(S(=O)(=O)NC(C)(C)C)c1Cl
• InChI: InChI=1S/C26H38ClN3O4S2/c1-16-18(12-13-20(21(16)27)36(33,34)30-25(2,3)4)22-19(14-17-10-8-7-9-11-17)29-24(35-22)23(31)28-15-26(5,6)32/h12-13,17,30,32H,7-11,14-15H2,1-6H3,(H,28,31)
• InChIKey: XJVMVPAPVURGKC-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.19
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (CID 118185798) is 5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is Cc1c(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CCCCC2)ccc(S(=O)(=O)NC(C)(C)C)c1Cl.

What is the InChIKey of 5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The InChIKey is XJVMVPAPVURGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN3O4S2/c1-16-18(12-13-20(21(16)27)36(33,34)30-25(2,3)4)22-19(14-17-10-8-7-9-11-17)29-24(35-22)23(31)28-15-26(5,6)32/h12-13,17,30,32H,7-11,14-15H2,1-6H3,(H,28,31).

What are the key properties of 5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide has a molecular weight of 556.19 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).