5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide

C30H38N4O3S2 — CID 72549189

IUPAC5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C#N)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIInChI=1S/C30H38N4O3S2/c1-29(2,3)34-39(36,37)25-16-15-23(21-13-9-10-14-22(21)25)26-24(17-20-11-7-6-8-12-20)33-28(38-26)27(35)32-19-30(4,5)18-31/h9-10,13-16,20,34H,6-8,11-12,17,19H2,1-5H3,(H,32,35)
InChIKeyIAWSXSVJTHDIPU-UHFFFAOYSA-N
MW566.79 g/mol
LogP6.44
Rot. Bonds8

About 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide

5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide (PubChem CID 72549189) has the molecular formula C30H38N4O3S2 and a molecular weight of 566.79 g/mol. Its IUPAC name is 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
PubChem CID72549189
Molecular FormulaC30H38N4O3S2
Molecular Weight566.79 g/mol
Exact Mass566.24
IUPAC Name5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C#N)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1
InChIInChI=1S/C30H38N4O3S2/c1-29(2,3)34-39(36,37)25-16-15-23(21-13-9-10-14-22(21)25)26-24(17-20-11-7-6-8-12-20)33-28(38-26)27(35)32-19-30(4,5)18-31/h9-10,13-16,20,34H,6-8,11-12,17,19H2,1-5H3,(H,32,35)
InChIKeyIAWSXSVJTHDIPU-UHFFFAOYSA-N
XLogP6.44
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1,3-thiazol-5-yl]naphthalene-1-sulfonamide
CID 118188708
4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-isocyano-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 161022539
5-[4-(tert-butylsulfamoyl)-3-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185798
4-(cyclobutylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)naphthalen-1-yl]-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185651
N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-5-[4-[(3,3-dimethylmorpholin-4-yl)methyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
CID 118185973
1-[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 118185706
5-[4-(tert-butylsulfamoyl)-2,3-dichlorophenyl]-4-(cyclobutylmethyl)-N-cyclohexyl-1,3-thiazole-2-carboxamide
CID 118185806
4-(cyclobutylmethyl)-N-(3-hydroxy-3-methylbutyl)-5-[4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]naphthalen-1-yl]-1,3-thiazole-2-carboxamide
CID 118185878
methyl 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)thiophene-2-carboxylate
CID 118160592
3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 162592777
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-cyclohexyl-4-(cyclohexylmethyl)-1,3-oxazole-2-carboxamide
CID 118186079
5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide
CID 161368432

Frequently Asked Questions

What is the IUPAC name of 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide (CID 72549189) is 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide is CC(C)(C#N)CNC(=O)c1nc(CC2CCCCC2)c(-c2ccc(S(=O)(=O)NC(C)(C)C)c3ccccc23)s1.
What is the InChIKey of 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is IAWSXSVJTHDIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3S2/c1-29(2,3)34-39(36,37)25-16-15-23(21-13-9-10-14-22(21)25)26-24(17-20-11-7-6-8-12-20)33-28(38-26)27(35)32-19-30(4,5)18-31/h9-10,13-16,20,34H,6-8,11-12,17,19H2,1-5H3,(H,32,35).
What are the key properties of 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 566.79 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 72549189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).