5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide

C27H36F3N3O3S — CID 118185989

IUPAC5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc(OCC(F)(F)F)n1
InChIInChI=1S/C27H36F3N3O3S/c1-26(2,3)21-14-18(15-22(33-21)36-16-27(28,29)30)23-20(13-17-7-5-4-6-8-17)32-25(37-23)24(34)31-19-9-11-35-12-10-19/h14-15,17,19H,4-13,16H2,1-3H3,(H,31,34)
InChIKeyLJVLBCPCFMRWHK-UHFFFAOYSA-N
MW539.66 g/mol
LogP6.48
Rot. Bonds7

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

5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (PubChem CID 118185989) has the molecular formula C27H36F3N3O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
PubChem CID118185989
Molecular FormulaC27H36F3N3O3S
Molecular Weight539.66 g/mol
Exact Mass539.24
IUPAC Name5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
SMILESCC(C)(C)c1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc(OCC(F)(F)F)n1
InChIInChI=1S/C27H36F3N3O3S/c1-26(2,3)21-14-18(15-22(33-21)36-16-27(28,29)30)23-20(13-17-7-5-4-6-8-17)32-25(37-23)24(34)31-19-9-11-35-12-10-19/h14-15,17,19H,4-13,16H2,1-3H3,(H,31,34)
InChIKeyLJVLBCPCFMRWHK-UHFFFAOYSA-N
XLogP6.48
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide with MolForge

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Related Compounds

US10301272, Example 7/11
CID 118185724
N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide
CID 87341239
N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-4-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-1,3-thiazole-2-carboxamide
CID 87341243
4-(cyclohexylmethyl)-5-[2-(2,2-dimethylpropoxy)-6-(trifluoromethyl)pyridin-4-yl]-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118186020
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-6-methoxypyridine-2-carboxamide
CID 138670484
(E)-N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 138671104
(E)-N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 138671119
(E)-N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 138671161
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]prop-2-enamide
CID 138671417
N-[4-[2-[2-(2,2-difluoroethoxy)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138671530
N-[4-fluoro-4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 138671908
methylamino N-[[6-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methyl-3-pyridinyl]methyl]carbamate
CID 162553934

Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide (CID 118185989) is 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is CC(C)(C)c1cc(-c2sc(C(=O)NC3CCOCC3)nc2CC2CCCCC2)cc(OCC(F)(F)F)n1.
What is the InChIKey of 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
The InChIKey is LJVLBCPCFMRWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O3S/c1-26(2,3)21-14-18(15-22(33-21)36-16-27(28,29)30)23-20(13-17-7-5-4-6-8-17)32-25(37-23)24(34)31-19-9-11-35-12-10-19/h14-15,17,19H,4-13,16H2,1-3H3,(H,31,34).
What are the key properties of 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide?
5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118185989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).