2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C26H26N4O4S2 — CID 135335925

IUPAC2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(C3CCCCC3)nn(-c3nc(C(=O)O)cs3)c2-c2ccccc2)cc1
InChIInChI=1S/C26H26N4O4S2/c27-36(33,34)20-13-11-17(12-14-20)15-21-23(18-7-3-1-4-8-18)29-30(24(21)19-9-5-2-6-10-19)26-28-22(16-35-26)25(31)32/h2,5-6,9-14,16,18H,1,3-4,7-8,15H2,(H,31,32)(H2,27,33,34)
InChIKeySXWMIXXWDMAHRD-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.98
Rot. Bonds7

About 2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 135335925) has the molecular formula C26H26N4O4S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID135335925
Molecular FormulaC26H26N4O4S2
Molecular Weight522.65 g/mol
Exact Mass522.14
IUPAC Name2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(C3CCCCC3)nn(-c3nc(C(=O)O)cs3)c2-c2ccccc2)cc1
InChIInChI=1S/C26H26N4O4S2/c27-36(33,34)20-13-11-17(12-14-20)15-21-23(18-7-3-1-4-8-18)29-30(24(21)19-9-5-2-6-10-19)26-28-22(16-35-26)25(31)32/h2,5-6,9-14,16,18H,1,3-4,7-8,15H2,(H,31,32)(H2,27,33,34)
InChIKeySXWMIXXWDMAHRD-UHFFFAOYSA-N
XLogP4.98
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 135335925) is 2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(C3CCCCC3)nn(-c3nc(C(=O)O)cs3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SXWMIXXWDMAHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S2/c27-36(33,34)20-13-11-17(12-14-20)15-21-23(18-7-3-1-4-8-18)29-30(24(21)19-9-5-2-6-10-19)26-28-22(16-35-26)25(31)32/h2,5-6,9-14,16,18H,1,3-4,7-8,15H2,(H,31,32)(H2,27,33,34).
What are the key properties of 2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 522.65 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclohexyl-5-phenyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135335925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).