3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H25N5O3S — CID 171140808

IUPAC3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(C=Cc2nn3c(C4CCCN(C)C4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C20H25N5O3S/c1-24-9-5-6-14(12-24)19-21-22-20-25(19)23-17(29-20)8-7-13-10-15(26-2)18(28-4)16(11-13)27-3/h7-8,10-11,14H,5-6,9,12H2,1-4H3
InChIKeyYEPLRUAROODKJH-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.19
Rot. Bonds6

About 3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 171140808) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID171140808
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(C=Cc2nn3c(C4CCCN(C)C4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C20H25N5O3S/c1-24-9-5-6-14(12-24)19-21-22-20-25(19)23-17(29-20)8-7-13-10-15(26-2)18(28-4)16(11-13)27-3/h7-8,10-11,14H,5-6,9,12H2,1-4H3
InChIKeyYEPLRUAROODKJH-UHFFFAOYSA-N
XLogP3.19
TPSA74.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 171140808) is 3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cc(C=Cc2nn3c(C4CCCN(C)C4)nnc3s2)cc(OC)c1OC.
What is the InChIKey of 3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YEPLRUAROODKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-24-9-5-6-14(12-24)19-21-22-20-25(19)23-17(29-20)8-7-13-10-15(26-2)18(28-4)16(11-13)27-3/h7-8,10-11,14H,5-6,9,12H2,1-4H3.
What are the key properties of 3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 415.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 171140808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).