5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide

C31H44N4O4S2 — CID 118186030

IUPAC5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3(C#N)CCOCC3)nc2CC2CCCCC2)cc1C(C)(C)C
InChIInChI=1S/C31H44N4O4S2/c1-29(2,3)23-19-22(12-13-25(23)41(37,38)35-30(4,5)6)26-24(18-21-10-8-7-9-11-21)33-28(40-26)27(36)34-31(20-32)14-16-39-17-15-31/h12-13,19,21,35H,7-11,14-18H2,1-6H3,(H,34,36)
InChIKeyFXAPEZLBWDPSOF-UHFFFAOYSA-N
MW600.85 g/mol
LogP6.11
Rot. Bonds7

About 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide

5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide (PubChem CID 118186030) has the molecular formula C31H44N4O4S2 and a molecular weight of 600.85 g/mol. Its IUPAC name is 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
PubChem CID118186030
Molecular FormulaC31H44N4O4S2
Molecular Weight600.85 g/mol
Exact Mass600.28
IUPAC Name5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3(C#N)CCOCC3)nc2CC2CCCCC2)cc1C(C)(C)C
InChIInChI=1S/C31H44N4O4S2/c1-29(2,3)23-19-22(12-13-25(23)41(37,38)35-30(4,5)6)26-24(18-21-10-8-7-9-11-21)33-28(40-26)27(36)34-31(20-32)14-16-39-17-15-31/h12-13,19,21,35H,7-11,14-18H2,1-6H3,(H,34,36)
InChIKeyFXAPEZLBWDPSOF-UHFFFAOYSA-N
XLogP6.11
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.85
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide (CID 118186030) is 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3(C#N)CCOCC3)nc2CC2CCCCC2)cc1C(C)(C)C.
What is the InChIKey of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is FXAPEZLBWDPSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O4S2/c1-29(2,3)23-19-22(12-13-25(23)41(37,38)35-30(4,5)6)26-24(18-21-10-8-7-9-11-21)33-28(40-26)27(36)34-31(20-32)14-16-39-17-15-31/h12-13,19,21,35H,7-11,14-18H2,1-6H3,(H,34,36).
What are the key properties of 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 600.85 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118186030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).