5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

C27H36ClN3O3S — CID 118186033

IUPAC5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(Cl)cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)c1
InChIInChI=1S/C27H36ClN3O3S/c1-27(2,3)31-24(32)19-14-18(15-20(28)16-19)23-22(13-17-7-5-4-6-8-17)30-26(35-23)25(33)29-21-9-11-34-12-10-21/h14-17,21H,4-13H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyHFEHLVPELKPLCC-UHFFFAOYSA-N
MW518.12 g/mol
LogP6.02
Rot. Bonds6

About 5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (PubChem CID 118186033) has the molecular formula C27H36ClN3O3S and a molecular weight of 518.12 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
PubChem CID118186033
Molecular FormulaC27H36ClN3O3S
Molecular Weight518.12 g/mol
Exact Mass517.22
IUPAC Name5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)NC(=O)c1cc(Cl)cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)c1
InChIInChI=1S/C27H36ClN3O3S/c1-27(2,3)31-24(32)19-14-18(15-20(28)16-19)23-22(13-17-7-5-4-6-8-17)30-26(35-23)25(33)29-21-9-11-34-12-10-21/h14-17,21H,4-13H2,1-3H3,(H,29,33)(H,31,32)
InChIKeyHFEHLVPELKPLCC-UHFFFAOYSA-N
XLogP6.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.12
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-tert-butyl-5-(2-methoxypropan-2-yl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186007
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-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-[4-(tert-butylsulfamoyl)-3-(difluoromethoxy)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188720
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-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 123974818
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
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-[(3,3-dimethylmorpholin-4-yl)methyl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118185946
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-[4-(tert-butylsulfamoyl)-2,3-dichlorophenyl]-4-(cyclobutylmethyl)-N-cyclohexyl-1,3-thiazole-2-carboxamide
CID 118185806
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide
CID 118186038

Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (CID 118186033) is 5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is CC(C)(C)NC(=O)c1cc(Cl)cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)c1.
What is the InChIKey of 5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is HFEHLVPELKPLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O3S/c1-27(2,3)31-24(32)19-14-18(15-20(28)16-19)23-22(13-17-7-5-4-6-8-17)30-26(35-23)25(33)29-21-9-11-34-12-10-21/h14-17,21H,4-13H2,1-3H3,(H,29,33)(H,31,32).
What are the key properties of 5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 518.12 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118186033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).