2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole

C33H29F3N2O2S — CID 159483558

IUPAC2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Cc1nc(C(F)(F)F)c(-c2ccc(OCc3ccccc3)cc2)s1
InChIInChI=1S/C33H29F3N2O2S/c1-32(2,3)26-13-7-8-14-27(26)40-31-24(12-9-19-37-31)20-28-38-30(33(34,35)36)29(41-28)23-15-17-25(18-16-23)39-21-22-10-5-4-6-11-22/h4-19H,20-21H2,1-3H3
InChIKeyLXHMAAXJVGYUFB-UHFFFAOYSA-N
MW574.67 g/mol
LogP9.48
Rot. Bonds8

About 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 159483558) has the molecular formula C33H29F3N2O2S and a molecular weight of 574.67 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole
PubChem CID159483558
Molecular FormulaC33H29F3N2O2S
Molecular Weight574.67 g/mol
Exact Mass574.19
IUPAC Name2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)(C)c1ccccc1Oc1ncccc1Cc1nc(C(F)(F)F)c(-c2ccc(OCc3ccccc3)cc2)s1
InChIInChI=1S/C33H29F3N2O2S/c1-32(2,3)26-13-7-8-14-27(26)40-31-24(12-9-19-37-31)20-28-38-30(33(34,35)36)29(41-28)23-15-17-25(18-16-23)39-21-22-10-5-4-6-11-22/h4-19H,20-21H2,1-3H3
InChIKeyLXHMAAXJVGYUFB-UHFFFAOYSA-N
XLogP9.48
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(3-Methoxyphenyl)-1,3-thiazol-2-yl]-2-propylpyridine
CID 7680155
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
2-(2-Methoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridine
CID 16662929
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
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
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-(4-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 73350590
N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-5-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 73353559
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole (CID 159483558) is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole is CC(C)(C)c1ccccc1Oc1ncccc1Cc1nc(C(F)(F)F)c(-c2ccc(OCc3ccccc3)cc2)s1.
What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is LXHMAAXJVGYUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N2O2S/c1-32(2,3)26-13-7-8-14-27(26)40-31-24(12-9-19-37-31)20-28-38-30(33(34,35)36)29(41-28)23-15-17-25(18-16-23)39-21-22-10-5-4-6-11-22/h4-19H,20-21H2,1-3H3.
What are the key properties of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole?
2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 574.67 g/mol, XLogP of 9.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]methyl]-5-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 159483558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).