N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol

C36H30F6N8O2S2 — CID 159034917

IUPACN-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol
SMILESCO/C=C/c1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(/C=C\CO)s2)c1
InChIInChI=1S/2C18H15F3N4OS/c1-11-7-12(14-10-23-16(27-14)4-6-26-2)9-13(8-11)24-17-22-5-3-15(25-17)18(19,20)21;1-11-7-12(14-10-23-16(27-14)3-2-6-26)9-13(8-11)24-17-22-5-4-15(25-17)18(19,20)21/h3-10H,1-2H3,(H,22,24,25);2-5,7-10,26H,6H2,1H3,(H,22,24,25)/b6-4+;3-2-
InChIKeyJVIOUMSPJTZMLX-WZIPOXABSA-N
MW784.81 g/mol
LogP9.96
Rot. Bonds10

About N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol

N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol (PubChem CID 159034917) has the molecular formula C36H30F6N8O2S2 and a molecular weight of 784.81 g/mol. Its IUPAC name is N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol.

Molecular Properties

Compound NameN-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol
PubChem CID159034917
Molecular FormulaC36H30F6N8O2S2
Molecular Weight784.81 g/mol
Exact Mass784.18
IUPAC NameN-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol
SMILESCO/C=C/c1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(/C=C\CO)s2)c1
InChIInChI=1S/2C18H15F3N4OS/c1-11-7-12(14-10-23-16(27-14)4-6-26-2)9-13(8-11)24-17-22-5-3-15(25-17)18(19,20)21;1-11-7-12(14-10-23-16(27-14)3-2-6-26)9-13(8-11)24-17-22-5-4-15(25-17)18(19,20)21/h3-10H,1-2H3,(H,22,24,25);2-5,7-10,26H,6H2,1H3,(H,22,24,25)/b6-4+;3-2-
InChIKeyJVIOUMSPJTZMLX-WZIPOXABSA-N
XLogP9.96
TPSA130.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.81
LogP ≤ 59.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol with MolForge

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Related Compounds

(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-5-yl)methanol
CID 11324412
2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 148719024
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(2-ethoxypyrimidin-5-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 154954636
2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
CID 154954809
N-[3-[2-(2,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 53235506
(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol
CID 58456109
4-[5-(3-Methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]piperidin-4-ol
CID 58456126
N-{3-methyl-5-[2-(tetrahydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]phenyl}-4-(trifluoromethyl)pyrimidin-2-amine
CID 58456143
2-[5-(3-Methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]propan-2-ol
CID 58456157
4-Hydroxy-4-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}phenyl)-1,3-thiazol-2-yl]piperidine-1-sulfonamide
CID 58456222
N-{3-[2-(3,6-dihydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl}-4-(trifluoromethyl)pyrimidin-2-amine
CID 58456228
N-{3-[2-(4-fluoro-1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-1,3-thiazol-5-yl]-5-methylphenyl}-4-(trifluoromethyl)pyrimidin-2-amine
CID 58456232

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol?
The IUPAC name of N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol (CID 159034917) is N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol.
What is the SMILES notation for N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol?
The canonical SMILES for N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol is CO/C=C/c1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1.Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(/C=C\CO)s2)c1.
What is the InChIKey of N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol?
The InChIKey is JVIOUMSPJTZMLX-WZIPOXABSA-N. The full InChI is InChI=1S/2C18H15F3N4OS/c1-11-7-12(14-10-23-16(27-14)4-6-26-2)9-13(8-11)24-17-22-5-3-15(25-17)18(19,20)21;1-11-7-12(14-10-23-16(27-14)3-2-6-26)9-13(8-11)24-17-22-5-4-15(25-17)18(19,20)21/h3-10H,1-2H3,(H,22,24,25);2-5,7-10,26H,6H2,1H3,(H,22,24,25)/b6-4+;3-2-.
What are the key properties of N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol?
N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol has a molecular weight of 784.81 g/mol, XLogP of 9.96, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(E)-2-methoxyethenyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine;(Z)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]prop-2-en-1-ol is sourced from PubChem (CID 159034917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).