2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole

C24H27F3N2OS — CID 157294389

IUPAC2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole
SMILESCCCCCCCCOc1ccc(Cc2ncc(-c3cccnc3)s2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N2OS/c1-2-3-4-5-6-7-13-30-21-11-10-18(14-20(21)24(25,26)27)15-23-29-17-22(31-23)19-9-8-12-28-16-19/h8-12,14,16-17H,2-7,13,15H2,1H3
InChIKeyBBEDPSZNEQBWCS-UHFFFAOYSA-N
MW448.55 g/mol
LogP7.55
Rot. Bonds11

About 2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole

2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole (PubChem CID 157294389) has the molecular formula C24H27F3N2OS and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole
PubChem CID157294389
Molecular FormulaC24H27F3N2OS
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole
SMILESCCCCCCCCOc1ccc(Cc2ncc(-c3cccnc3)s2)cc1C(F)(F)F
InChIInChI=1S/C24H27F3N2OS/c1-2-3-4-5-6-7-13-30-21-11-10-18(14-20(21)24(25,26)27)15-23-29-17-22(31-23)19-9-8-12-28-16-19/h8-12,14,16-17H,2-7,13,15H2,1H3
InChIKeyBBEDPSZNEQBWCS-UHFFFAOYSA-N
XLogP7.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[1-[3-Cyclobutyloxy-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]-1,3-thiazol-2-yl]propan-2-ol
CID 10162604
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
1-[[6-Ethyl-5-[5-(3-ethyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 60150616
1-[[6-Ethyl-5-[2-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 70683480
1-[[6-Ethyl-5-[5-(3-methyl-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]-2-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 70689781
4-[4-(Cyclopropylmethoxy)phenyl]-2-(2-propyl-4-pyridyl)thiazole
CID 118709519

Frequently Asked Questions

What is the IUPAC name of 2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole (CID 157294389) is 2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole is CCCCCCCCOc1ccc(Cc2ncc(-c3cccnc3)s2)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole?
The InChIKey is BBEDPSZNEQBWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2OS/c1-2-3-4-5-6-7-13-30-21-11-10-18(14-20(21)24(25,26)27)15-23-29-17-22(31-23)19-9-8-12-28-16-19/h8-12,14,16-17H,2-7,13,15H2,1H3.
What are the key properties of 2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole?
2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole has a molecular weight of 448.55 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-octoxy-3-(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 157294389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).