3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid

C28H35ClF3N3O5S2 — CID 162592777

IUPAC3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC3CC(C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C28H35ClF3N3O5S2/c1-27(2,3)35-42(39,40)20-10-9-18(22(29)21(20)28(30,31)32)23-19(13-15-7-5-4-6-8-15)34-25(41-23)24(36)33-14-16-11-17(12-16)26(37)38/h9-10,15-17,35H,4-8,11-14H2,1-3H3,(H,33,36)(H,37,38)
InChIKeyPLGFALWDTHWKDX-UHFFFAOYSA-N
MW650.19 g/mol
LogP6.52
Rot. Bonds9

About 3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid

3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 162592777) has the molecular formula C28H35ClF3N3O5S2 and a molecular weight of 650.19 g/mol. Its IUPAC name is 3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID162592777
Molecular FormulaC28H35ClF3N3O5S2
Molecular Weight650.19 g/mol
Exact Mass649.17
IUPAC Name3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC3CC(C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C28H35ClF3N3O5S2/c1-27(2,3)35-42(39,40)20-10-9-18(22(29)21(20)28(30,31)32)23-19(13-15-7-5-4-6-8-15)34-25(41-23)24(36)33-14-16-11-17(12-16)26(37)38/h9-10,15-17,35H,4-8,11-14H2,1-3H3,(H,33,36)(H,37,38)
InChIKeyPLGFALWDTHWKDX-UHFFFAOYSA-N
XLogP6.52
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.19
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

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-chloro-2-methylphenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185798
5-[4-(tert-butylsulfamoyl)-2,3-dichlorophenyl]-4-(cyclobutylmethyl)-N-cyclohexyl-1,3-thiazole-2-carboxamide
CID 118185806
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-N-(2-cyano-2-methylpropyl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 72549189
N-tert-butyl-2,3-dichloro-4-[4-(cyclohexylmethyl)-2-(2-oxa-6-azaspiro[3.3]heptane-6-carbonyl)-1,3-thiazol-5-yl]benzenesulfonamide
CID 118185691
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-[3-chloro-2-(difluoromethyl)-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 118185969
4-(cyclobutylmethyl)-5-[2,3-dichloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-N-[(3-hydroxyoxetan-3-yl)methyl]-1,3-thiazole-2-carboxamide
CID 118186068
5-[2-chloro-4-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]phenyl]-4-(cyclobutylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 72549408
5-[4-(tert-butylsulfamoyl)-2-methylphenyl]-N-cyclobutyl-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide;carbon dioxide
CID 161368432
N-tert-butyl-4-[4-(cyclohexylmethyl)-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 118186018
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

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 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) is 3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid is CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC3CC(C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is PLGFALWDTHWKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClF3N3O5S2/c1-27(2,3)35-42(39,40)20-10-9-18(22(29)21(20)28(30,31)32)23-19(13-15-7-5-4-6-8-15)34-25(41-23)24(36)33-14-16-11-17(12-16)26(37)38/h9-10,15-17,35H,4-8,11-14H2,1-3H3,(H,33,36)(H,37,38).
What are the key properties of 3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?
3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 650.19 g/mol, XLogP of 6.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-[4-(tert-butylsulfamoyl)-2-chloro-3-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 162592777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).