5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide

C27H37N3O5S2 — CID 161368432

IUPAC5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide
SMILESCc1cc(S(=O)(=O)NC(C)(C)C)ccc1-c1sc(C(=O)NC2CCC2)nc1CC1CCCCC1.O=C=O
InChIInChI=1S/C26H37N3O3S2.CO2/c1-17-15-20(34(31,32)29-26(2,3)4)13-14-21(17)23-22(16-18-9-6-5-7-10-18)28-25(33-23)24(30)27-19-11-8-12-19;2-1-3/h13-15,18-19,29H,5-12,16H2,1-4H3,(H,27,30);
InChIKeyVQDDDELVKMLRHT-UHFFFAOYSA-N
MW547.74 g/mol
LogP5.02
Rot. Bonds7

About 5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide

5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide (PubChem CID 161368432) has the molecular formula C27H37N3O5S2 and a molecular weight of 547.74 g/mol. Its IUPAC name is 5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide.

Molecular Properties

Compound Name5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide
PubChem CID161368432
Molecular FormulaC27H37N3O5S2
Molecular Weight547.74 g/mol
Exact Mass547.22
IUPAC Name5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide
SMILESCc1cc(S(=O)(=O)NC(C)(C)C)ccc1-c1sc(C(=O)NC2CCC2)nc1CC1CCCCC1.O=C=O
InChIInChI=1S/C26H37N3O3S2.CO2/c1-17-15-20(34(31,32)29-26(2,3)4)13-14-21(17)23-22(16-18-9-6-5-7-10-18)28-25(33-23)24(30)27-19-11-8-12-19;2-1-3/h13-15,18-19,29H,5-12,16H2,1-4H3,(H,27,30);
InChIKeyVQDDDELVKMLRHT-UHFFFAOYSA-N
XLogP5.02
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(tert-butylsulfamoyl)-2,3-dichlorophenyl]-4-(cyclobutylmethyl)-N-cyclohexyl-1,3-thiazole-2-carboxamide
CID 118185806
4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-5-[2-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1,3-thiazole-2-carboxamide
CID 118185813
3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118188692
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-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide
CID 118185745
5-[4-(tert-butylsulfamoyl)-3-(difluoromethoxy)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188720
5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185798
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 72549189
3-[[4-(cyclobutylmethyl)-5-[1-(2-methylbutan-2-ylsulfamoyl)isoquinolin-4-yl]-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185958
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
4-(cyclohexylmethyl)-N-(1,1-dioxothian-4-yl)-5-[4-(2-hydroxypropan-2-yl)naphthalen-1-yl]-1,3-thiazole-2-carboxamide
CID 118185734
N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118160611

Frequently Asked Questions

What is the IUPAC name of 5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide?
The IUPAC name of 5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide (CID 161368432) is 5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide.
What is the SMILES notation for 5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide?
The canonical SMILES for 5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide is Cc1cc(S(=O)(=O)NC(C)(C)C)ccc1-c1sc(C(=O)NC2CCC2)nc1CC1CCCCC1.O=C=O.
What is the InChIKey of 5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide?
The InChIKey is VQDDDELVKMLRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3S2.CO2/c1-17-15-20(34(31,32)29-26(2,3)4)13-14-21(17)23-22(16-18-9-6-5-7-10-18)28-25(33-23)24(30)27-19-11-8-12-19;2-1-3/h13-15,18-19,29H,5-12,16H2,1-4H3,(H,27,30);.
What are the key properties of 5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide?
5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide has a molecular weight of 547.74 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide is sourced from PubChem (CID 161368432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).