3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid

C28H36F2N2O3S — CID 118185729

IUPAC3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(F)F)c1
InChIInChI=1S/C28H36F2N2O3S/c1-27(2,3)19-11-17(12-20(15-19)28(4,29)30)23-22(10-16-8-6-5-7-9-16)32-25(36-23)24(33)31-21-13-18(14-21)26(34)35/h11-12,15-16,18,21H,5-10,13-14H2,1-4H3,(H,31,33)(H,34,35)
InChIKeyZCBWGWZHTIWKHS-UHFFFAOYSA-N
MW518.67 g/mol
LogP6.94
Rot. Bonds7

About 3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 118185729) has the molecular formula C28H36F2N2O3S and a molecular weight of 518.67 g/mol. Its IUPAC name is 3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID118185729
Molecular FormulaC28H36F2N2O3S
Molecular Weight518.67 g/mol
Exact Mass518.24
IUPAC Name3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(F)F)c1
InChIInChI=1S/C28H36F2N2O3S/c1-27(2,3)19-11-17(12-20(15-19)28(4,29)30)23-22(10-16-8-6-5-7-9-16)32-25(36-23)24(33)31-21-13-18(14-21)26(34)35/h11-12,15-16,18,21H,5-10,13-14H2,1-4H3,(H,31,33)(H,34,35)
InChIKeyZCBWGWZHTIWKHS-UHFFFAOYSA-N
XLogP6.94
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-tert-butyl-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188732
5-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186007
3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185638
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide
CID 118186038
3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]-1-methylcyclobutane-1-carboxylic acid
CID 118185903
N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide
CID 118185745
3-[[5-[4-(tert-butylsulfamoyl)-3-methyl-2-(trifluoromethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118188692
4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185827
5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186033
4-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-1,3-thiazole-2-sulfonamide
CID 118160562
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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 118185729) is 3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid is CC(C)(C)c1cc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)cc(C(C)(F)F)c1.
What is the InChIKey of 3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is ZCBWGWZHTIWKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N2O3S/c1-27(2,3)19-11-17(12-20(15-19)28(4,29)30)23-22(10-16-8-6-5-7-9-16)32-25(36-23)24(33)31-21-13-18(14-21)26(34)35/h11-12,15-16,18,21H,5-10,13-14H2,1-4H3,(H,31,33)(H,34,35).
What are the key properties of 3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 518.67 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118185729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).