2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole

C33H36F3N3O2S — CID 159311824

IUPAC2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCN1CCC(COc2cccc(-c3sc(Cc4cccnc4Oc4ccccc4C(C)(C)C)nc3C(F)(F)F)c2)CC1
InChIInChI=1S/C33H36F3N3O2S/c1-32(2,3)26-12-5-6-13-27(26)41-31-24(10-8-16-37-31)20-28-38-30(33(34,35)36)29(42-28)23-9-7-11-25(19-23)40-21-22-14-17-39(4)18-15-22/h5-13,16,19,22H,14-15,17-18,20-21H2,1-4H3
InChIKeyLCQLWLFYUXYCRJ-UHFFFAOYSA-N
MW595.73 g/mol
LogP8.63
Rot. Bonds8

About 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 159311824) has the molecular formula C33H36F3N3O2S and a molecular weight of 595.73 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID159311824
Molecular FormulaC33H36F3N3O2S
Molecular Weight595.73 g/mol
Exact Mass595.25
IUPAC Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole
SMILESCN1CCC(COc2cccc(-c3sc(Cc4cccnc4Oc4ccccc4C(C)(C)C)nc3C(F)(F)F)c2)CC1
InChIInChI=1S/C33H36F3N3O2S/c1-32(2,3)26-12-5-6-13-27(26)41-31-24(10-8-16-37-31)20-28-38-30(33(34,35)36)29(42-28)23-9-7-11-25(19-23)40-21-22-14-17-39(4)18-15-22/h5-13,16,19,22H,14-15,17-18,20-21H2,1-4H3
InChIKeyLCQLWLFYUXYCRJ-UHFFFAOYSA-N
XLogP8.63
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 7680155
N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 53350234
2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 71560812
2-[6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]-3-pyridinyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 71560939
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
Pyridine, 3-(4-(4-methoxyphenyl)-2-phenyl-5-thiazolyl)-
CID 3024899
Thiazole, 4,5-bis(4-methoxyphenyl)-2-(1-(2,2,2-trifluoroethyl)-1H-pyrrol-2-yl)-
CID 3063472
4-(2,4-Dimethylphenyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1,3-thiazole
CID 2742360
2-Pyridin-2-yl-4-[3-[2-(trifluoromethoxy)phenyl]phenyl]-1,3-thiazole
CID 11452303
4-[2-[4-[2-(2-Propyl-4-pyridyl)thiazol-4-yl]phenoxy]ethyl]morpholine
CID 118709523
2-(4-Phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]-1,3-thiazole
CID 177379297

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole (CID 159311824) is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole is CN1CCC(COc2cccc(-c3sc(Cc4cccnc4Oc4ccccc4C(C)(C)C)nc3C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is LCQLWLFYUXYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O2S/c1-32(2,3)26-12-5-6-13-27(26)41-31-24(10-8-16-37-31)20-28-38-30(33(34,35)36)29(42-28)23-9-7-11-25(19-23)40-21-22-14-17-39(4)18-15-22/h5-13,16,19,22H,14-15,17-18,20-21H2,1-4H3.
What are the key properties of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole?
2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 595.73 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-[3-[(1-methylpiperidin-4-yl)methoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 159311824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).