4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole

C25H23F3N2OS — CID 2747389

IUPAC4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(Oc2ccc(-c3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2)nc1
InChIInChI=1S/C25H23F3N2OS/c26-25(27,28)19-3-6-22(29-13-19)31-20-4-1-18(2-5-20)23-30-21(14-32-23)24-10-15-7-16(11-24)9-17(8-15)12-24/h1-6,13-17H,7-12H2
InChIKeyWMODGYKFLLSQQC-UHFFFAOYSA-N
MW456.53 g/mol
LogP7.48
Rot. Bonds4

About 4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole

4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole (PubChem CID 2747389) has the molecular formula C25H23F3N2OS and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole
PubChem CID2747389
Molecular FormulaC25H23F3N2OS
Molecular Weight456.53 g/mol
Exact Mass456.15
IUPAC Name4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole
SMILESFC(F)(F)c1ccc(Oc2ccc(-c3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2)nc1
InChIInChI=1S/C25H23F3N2OS/c26-25(27,28)19-3-6-22(29-13-19)31-20-4-1-18(2-5-20)23-30-21(14-32-23)24-10-15-7-16(11-24)9-17(8-15)12-24/h1-6,13-17H,7-12H2
InChIKeyWMODGYKFLLSQQC-UHFFFAOYSA-N
XLogP7.48
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 8057056
3-(4-Methoxyphenyl)-5-[(2-methyl-4-thiazolyl)ethynyl]pyridine
CID 11673933
N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293558
4-(4-Methoxy-3-methylphenyl)-2-pyridin-3-yl-1,3-thiazole
CID 885223
N-butyl-N-[3-[4-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenoxy]propyl]butan-1-amine;hydrate;hydrochloride
CID 49860354
4-[4-(Cyclopropylmethoxy)phenyl]-2-(2-propyl-4-pyridyl)thiazole
CID 118709519
4-[4-(2-Methoxyethoxy)phenyl]-2-(2-propyl-4-pyridyl)thiazole
CID 118709520
3-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]pyridine
CID 727309
4-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 8057213
4-[2-[6-(2-Methoxy-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
CID 16662199
Pyridine, 3-(4-(4-methoxyphenyl)-2-phenyl-5-thiazolyl)-
CID 3024899
4-(2-Ethoxy-4-pyridyl)-2-(2-propyl-4-pyridyl)thiazole
CID 118709533

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole?
The IUPAC name of 4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole (CID 2747389) is 4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole?
The canonical SMILES for 4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole is FC(F)(F)c1ccc(Oc2ccc(-c3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2)nc1.
What is the InChIKey of 4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole?
The InChIKey is WMODGYKFLLSQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2OS/c26-25(27,28)19-3-6-22(29-13-19)31-20-4-1-18(2-5-20)23-30-21(14-32-23)24-10-15-7-16(11-24)9-17(8-15)12-24/h1-6,13-17H,7-12H2.
What are the key properties of 4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole?
4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole has a molecular weight of 456.53 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole is sourced from PubChem (CID 2747389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).