4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole

C26H32N2O3S — CID 46100892

IUPAC4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole
SMILESCOc1ccc(-c2cccc(-c3nc(CN4CCCCCCC4)cs3)c2)c(OC)c1OC
InChIInChI=1S/C26H32N2O3S/c1-29-23-13-12-22(24(30-2)25(23)31-3)19-10-9-11-20(16-19)26-27-21(18-32-26)17-28-14-7-5-4-6-8-15-28/h9-13,16,18H,4-8,14-15,17H2,1-3H3
InChIKeyHLTNPBWEFLJDRD-UHFFFAOYSA-N
MW452.62 g/mol
LogP6.27
Rot. Bonds7

About 4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole

4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole (PubChem CID 46100892) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole
PubChem CID46100892
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole
SMILESCOc1ccc(-c2cccc(-c3nc(CN4CCCCCCC4)cs3)c2)c(OC)c1OC
InChIInChI=1S/C26H32N2O3S/c1-29-23-13-12-22(24(30-2)25(23)31-3)19-10-9-11-20(16-19)26-27-21(18-32-26)17-28-14-7-5-4-6-8-15-28/h9-13,16,18H,4-8,14-15,17H2,1-3H3
InChIKeyHLTNPBWEFLJDRD-UHFFFAOYSA-N
XLogP6.27
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenyl)-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 22197561
2-(3,4-dimethoxyphenyl)-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18707228
4-[[4-(2-methoxy-6-methylphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809759
2-(3,5-dimethoxy-4-methylphenyl)-4-[[4-[[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 142201325
2-(2,3-dimethoxyphenyl)-4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-thiazole
CID 112801377
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-one
CID 8934402
1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-N-methylpiperidin-3-amine
CID 119918228
4-[[4-(4-fluoro-2-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 70809761
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-phenyl-1,3-thiazole
CID 4826311
methyl 4-methoxy-3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]benzoate
CID 70809689
(3,4-dimethoxyphenyl)-[4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 55543399

Frequently Asked Questions

What is the IUPAC name of 4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole (CID 46100892) is 4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole is COc1ccc(-c2cccc(-c3nc(CN4CCCCCCC4)cs3)c2)c(OC)c1OC.
What is the InChIKey of 4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole?
The InChIKey is HLTNPBWEFLJDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-29-23-13-12-22(24(30-2)25(23)31-3)19-10-9-11-20(16-19)26-27-21(18-32-26)17-28-14-7-5-4-6-8-15-28/h9-13,16,18H,4-8,14-15,17H2,1-3H3.
What are the key properties of 4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole?
4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole has a molecular weight of 452.62 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azocan-1-ylmethyl)-2-[3-(2,3,4-trimethoxyphenyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 46100892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).