N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide

C28H39F3N4O4S2 — CID 118160611

IUPACN-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCC(C)(C)C(N)=O)nc2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C28H39F3N4O4S2/c1-26(2,3)35-41(38,39)21-12-11-18(16-19(21)28(29,30)31)22-20(15-17-9-7-6-8-10-17)34-24(40-22)23(36)33-14-13-27(4,5)25(32)37/h11-12,16-17,35H,6-10,13-15H2,1-5H3,(H2,32,37)(H,33,36)
InChIKeyJRDSVVBMAHUIRK-UHFFFAOYSA-N
MW616.77 g/mol
LogP5.66
Rot. Bonds10

About N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide

N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide (PubChem CID 118160611) has the molecular formula C28H39F3N4O4S2 and a molecular weight of 616.77 g/mol. Its IUPAC name is N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
PubChem CID118160611
Molecular FormulaC28H39F3N4O4S2
Molecular Weight616.77 g/mol
Exact Mass616.24
IUPAC NameN-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCC(C)(C)C(N)=O)nc2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C28H39F3N4O4S2/c1-26(2,3)35-41(38,39)21-12-11-18(16-19(21)28(29,30)31)22-20(15-17-9-7-6-8-10-17)34-24(40-22)23(36)33-14-13-27(4,5)25(32)37/h11-12,16-17,35H,6-10,13-15H2,1-5H3,(H2,32,37)(H,33,36)
InChIKeyJRDSVVBMAHUIRK-UHFFFAOYSA-N
XLogP5.66
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 118186018
3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 118185640
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
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
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-(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
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)-3-(trifluoromethyl)phenyl]-4-(1-cyclohexylethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185938
methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate
CID 118539294
3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118188692
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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide (CID 118160611) is N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCCC(C)(C)C(N)=O)nc2CC2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is JRDSVVBMAHUIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N4O4S2/c1-26(2,3)35-41(38,39)21-12-11-18(16-19(21)28(29,30)31)22-20(15-17-9-7-6-8-10-17)34-24(40-22)23(36)33-14-13-27(4,5)25(32)37/h11-12,16-17,35H,6-10,13-15H2,1-5H3,(H2,32,37)(H,33,36).
What are the key properties of N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide?
N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide has a molecular weight of 616.77 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,3-dimethyl-4-oxobutyl)-5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118160611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).