4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

C27H37F3N4O2S — CID 118185827

IUPAC4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)CNc1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc(C(F)(F)F)n1
InChIInChI=1S/C27H37F3N4O2S/c1-26(2,3)16-31-22-15-18(14-21(34-22)27(28,29)30)23-20(13-17-7-5-4-6-8-17)33-25(37-23)24(35)32-19-9-11-36-12-10-19/h14-15,17,19H,4-13,16H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyUAEJEMDQRXSXIJ-UHFFFAOYSA-N
MW538.68 g/mol
LogP6.71
Rot. Bonds7

About 4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (PubChem CID 118185827) has the molecular formula C27H37F3N4O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
PubChem CID118185827
Molecular FormulaC27H37F3N4O2S
Molecular Weight538.68 g/mol
Exact Mass538.26
IUPAC Name4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)CNc1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc(C(F)(F)F)n1
InChIInChI=1S/C27H37F3N4O2S/c1-26(2,3)16-31-22-15-18(14-21(34-22)27(28,29)30)23-20(13-17-7-5-4-6-8-17)33-25(37-23)24(35)32-19-9-11-36-12-10-19/h14-15,17,19H,4-13,16H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyUAEJEMDQRXSXIJ-UHFFFAOYSA-N
XLogP6.71
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
5-[3-(tert-butylcarbamoyl)-5-chlorophenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186033
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-(1,1,1-trifluoropropan-2-ylsulfamoyl)phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 123974818
N-cyclobutyl-4-(cyclohexylmethyl)-5-(2,6-ditert-butyl-1-oxidopyridin-1-ium-4-yl)-1,3-thiazole-2-carboxamide
CID 118185745
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-[(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-[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-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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (CID 118185827) is 4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is CC(C)(C)CNc1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is UAEJEMDQRXSXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N4O2S/c1-26(2,3)16-31-22-15-18(14-21(34-22)27(28,29)30)23-20(13-17-7-5-4-6-8-17)33-25(37-23)24(35)32-19-9-11-36-12-10-19/h14-15,17,19H,4-13,16H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of 4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 538.68 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropylamino)-6-(trifluoromethyl)-4-pyridinyl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).