2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole

C21H21F3N2OS — CID 157293755

IUPAC2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole
SMILESCCCCCOc1ccc(Cc2nc(-c3ccncc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N2OS/c1-2-3-4-11-27-19-6-5-15(12-17(19)21(22,23)24)13-20-26-18(14-28-20)16-7-9-25-10-8-16/h5-10,12,14H,2-4,11,13H2,1H3
InChIKeyBBCGECUAUPTJAJ-UHFFFAOYSA-N
MW406.47 g/mol
LogP6.38
Rot. Bonds8

About 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole

2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole (PubChem CID 157293755) has the molecular formula C21H21F3N2OS and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole
PubChem CID157293755
Molecular FormulaC21H21F3N2OS
Molecular Weight406.47 g/mol
Exact Mass406.13
IUPAC Name2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole
SMILESCCCCCOc1ccc(Cc2nc(-c3ccncc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N2OS/c1-2-3-4-11-27-19-6-5-15(12-17(19)21(22,23)24)13-20-26-18(14-28-20)16-7-9-25-10-8-16/h5-10,12,14H,2-4,11,13H2,1H3
InChIKeyBBCGECUAUPTJAJ-UHFFFAOYSA-N
XLogP6.38
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-pyridin-3-yl-1,3-thiazole
CID 675494
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
(R)-2-(2-(4-(2-ethylthiazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 9947512
(R)-2-(2-(4-(2-methylthiazol-4-yl)phenoxy)ethylamino)-1-(pyridin-3-yl)ethanol
CID 10132882
(R)-1-(pyridin-3-yl)-2-(2-(4-(2-(trifluoromethyl)thiazol-4-yl)phenoxy)ethylamino)ethanol
CID 10201549
5-(4-Methoxyphenyl)-1-methyl-3-(4-methyl-1,3-thiazol-2-yl)-6-pyridin-4-ylpyridin-2-one
CID 10475456
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
4-(6-Methoxynaphthalen-2-yl)-2-pyridin-3-yl-1,3-thiazole
CID 2347621

Frequently Asked Questions

What is the IUPAC name of 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole?
The IUPAC name of 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole (CID 157293755) is 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole.
What is the SMILES notation for 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole?
The canonical SMILES for 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole is CCCCCOc1ccc(Cc2nc(-c3ccncc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole?
The InChIKey is BBCGECUAUPTJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2OS/c1-2-3-4-11-27-19-6-5-15(12-17(19)21(22,23)24)13-20-26-18(14-28-20)16-7-9-25-10-8-16/h5-10,12,14H,2-4,11,13H2,1H3.
What are the key properties of 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole?
2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole has a molecular weight of 406.47 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-pentoxy-3-(trifluoromethyl)phenyl]methyl]-4-pyridin-4-yl-1,3-thiazole is sourced from PubChem (CID 157293755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).