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

C31H44N2O5S2 — CID 118185638

IUPAC3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)CS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)cc1C(C)(C)C
InChIInChI=1S/C31H44N2O5S2/c1-30(2,3)18-40(37,38)25-13-12-20(17-23(25)31(4,5)6)26-24(14-19-10-8-7-9-11-19)33-28(39-26)27(34)32-22-15-21(16-22)29(35)36/h12-13,17,19,21-22H,7-11,14-16,18H2,1-6H3,(H,32,34)(H,35,36)
InChIKeyNTBXGCBQLSNVTF-UHFFFAOYSA-N
MW588.84 g/mol
LogP6.64
Rot. Bonds8

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

3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 118185638) has the molecular formula C31H44N2O5S2 and a molecular weight of 588.84 g/mol. Its IUPAC name is 3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID118185638
Molecular FormulaC31H44N2O5S2
Molecular Weight588.84 g/mol
Exact Mass588.27
IUPAC Name3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)CS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)cc1C(C)(C)C
InChIInChI=1S/C31H44N2O5S2/c1-30(2,3)18-40(37,38)25-13-12-20(17-23(25)31(4,5)6)26-24(14-19-10-8-7-9-11-19)33-28(39-26)27(34)32-22-15-21(16-22)29(35)36/h12-13,17,19,21-22H,7-11,14-16,18H2,1-6H3,(H,32,34)(H,35,36)
InChIKeyNTBXGCBQLSNVTF-UHFFFAOYSA-N
XLogP6.64
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(cyclohexylmethyl)-5-[4-(2,2-dimethylpropylsulfonyl)-3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 118185640
3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185729
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-(2-hydroxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(1,1-dioxothietan-3-yl)-1,3-thiazole-2-carboxamide
CID 118185771
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-[3-tert-butyl-4-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185851
N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide
CID 118185745
5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188744
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-N-(4-cyanooxan-4-yl)-4-(cyclohexylmethyl)-1,3-thiazole-2-carboxamide
CID 118186030
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-tert-butyl-4-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185946
5-[4-(tert-butylsulfamoyl)-3-(difluoromethoxy)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188720

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 118185638) is 3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid is CC(C)(C)CS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CC(C(=O)O)C3)nc2CC2CCCCC2)cc1C(C)(C)C.
What is the InChIKey of 3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is NTBXGCBQLSNVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5S2/c1-30(2,3)18-40(37,38)25-13-12-20(17-23(25)31(4,5)6)26-24(14-19-10-8-7-9-11-19)33-28(39-26)27(34)32-22-15-21(16-22)29(35)36/h12-13,17,19,21-22H,7-11,14-16,18H2,1-6H3,(H,32,34)(H,35,36).
What are the key properties of 3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid?
3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 588.84 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-tert-butyl-4-(2,2-dimethylpropylsulfonyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118185638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).