4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol

C20H20F3N5O2S — CID 67429894

IUPAC4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNC3COCC3O)s2)c1
InChIInChI=1S/C20H20F3N5O2S/c1-11-4-12(16-7-26-18(31-16)8-25-14-9-30-10-15(14)29)6-13(5-11)27-19-24-3-2-17(28-19)20(21,22)23/h2-7,14-15,25,29H,8-10H2,1H3,(H,24,27,28)
InChIKeyLGFZHRDWWZOYSK-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.52
Rot. Bonds6

About 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol

4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol (PubChem CID 67429894) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol.

Molecular Properties

Compound Name4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol
PubChem CID67429894
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Name4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNC3COCC3O)s2)c1
InChIInChI=1S/C20H20F3N5O2S/c1-11-4-12(16-7-26-18(31-16)8-25-14-9-30-10-15(14)29)6-13(5-11)27-19-24-3-2-17(28-19)20(21,22)23/h2-7,14-15,25,29H,8-10H2,1H3,(H,24,27,28)
InChIKeyLGFZHRDWWZOYSK-UHFFFAOYSA-N
XLogP3.52
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67260670
N-[3-[2-(aminomethyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67433789
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butan-1-ol
CID 67432225
(2S,3S)-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]butane-1,3-diol
CID 67432848
1,1-difluoro-3-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propan-2-ol
CID 67257310
[2-methyl-2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]cyclohexyl]methanol
CID 67431996
2-[2-hydroxyethyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
CID 67432944
2-[methyl-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methyl]amino]ethanol
CID 70926396
2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol
CID 67432172
N-[3-methyl-5-[2-[2-methyl-2-(1,3,4-oxadiazol-2-yl)propyl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 58456287
2-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]propane-1-sulfonamide
CID 123207682
N-[3-[2-(4,4-dimethylcyclohexyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 141308960

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol?
The IUPAC name of 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol (CID 67429894) is 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol.
What is the SMILES notation for 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol?
The canonical SMILES for 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(CNC3COCC3O)s2)c1.
What is the InChIKey of 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol?
The InChIKey is LGFZHRDWWZOYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-11-4-12(16-7-26-18(31-16)8-25-14-9-30-10-15(14)29)6-13(5-11)27-19-24-3-2-17(28-19)20(21,22)23/h2-7,14-15,25,29H,8-10H2,1H3,(H,24,27,28).
What are the key properties of 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol?
4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol has a molecular weight of 451.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]methylamino]oxolan-3-ol is sourced from PubChem (CID 67429894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).