5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid

C26H38N2O5S2 — CID 118160546

IUPAC5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOC(c1nc(C(=O)O)sc1-c1ccc(S(=O)(=O)NC(C)(C)C)c(C(C)(C)C)c1)C1CCCCC1
InChIInChI=1S/C26H38N2O5S2/c1-25(2,3)18-15-17(13-14-19(18)35(31,32)28-26(4,5)6)22-20(27-23(34-22)24(29)30)21(33-7)16-11-9-8-10-12-16/h13-16,21,28H,8-12H2,1-7H3,(H,29,30)
InChIKeyCNXBIDWGFCMLJP-UHFFFAOYSA-N
MW522.73 g/mol
LogP6.15
Rot. Bonds7

About 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid

5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 118160546) has the molecular formula C26H38N2O5S2 and a molecular weight of 522.73 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID118160546
Molecular FormulaC26H38N2O5S2
Molecular Weight522.73 g/mol
Exact Mass522.22
IUPAC Name5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOC(c1nc(C(=O)O)sc1-c1ccc(S(=O)(=O)NC(C)(C)C)c(C(C)(C)C)c1)C1CCCCC1
InChIInChI=1S/C26H38N2O5S2/c1-25(2,3)18-15-17(13-14-19(18)35(31,32)28-26(4,5)6)22-20(27-23(34-22)24(29)30)21(33-7)16-11-9-8-10-12-16/h13-16,21,28H,8-12H2,1-7H3,(H,29,30)
InChIKeyCNXBIDWGFCMLJP-UHFFFAOYSA-N
XLogP6.15
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(1-cyclohexylethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185938
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118186030
5-[4-(tert-butylsulfamoyl)-3-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide
CID 118185771
N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 118186018
N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118160611
5-[4-(tert-butylsulfamoyl)-3-(difluoromethoxy)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188720
5-[3-tert-butyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 123974818
3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185638
methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate
CID 118160592
2-[5-[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazol-2-yl]-1,3,4-oxadiazol-2-yl]propan-2-yl acetate
CID 121302025
3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118186116
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 66562837

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid (CID 118160546) is 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid is COC(c1nc(C(=O)O)sc1-c1ccc(S(=O)(=O)NC(C)(C)C)c(C(C)(C)C)c1)C1CCCCC1.
What is the InChIKey of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is CNXBIDWGFCMLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O5S2/c1-25(2,3)18-15-17(13-14-19(18)35(31,32)28-26(4,5)6)22-20(27-23(34-22)24(29)30)21(33-7)16-11-9-8-10-12-16/h13-16,21,28H,8-12H2,1-7H3,(H,29,30).
What are the key properties of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid?
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 522.73 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-4-[cyclohexyl(methoxy)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 118160546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).