5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole

C21H22F3N5OS — CID 71186255

IUPAC5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole
SMILESCOc1ccc(CCN2CCN(c3nc(-c4ccc(C(F)(F)F)nc4)ns3)CC2)cc1
InChIInChI=1S/C21H22F3N5OS/c1-30-17-5-2-15(3-6-17)8-9-28-10-12-29(13-11-28)20-26-19(27-31-20)16-4-7-18(25-14-16)21(22,23)24/h2-7,14H,8-13H2,1H3
InChIKeyJVDIGUBFJXDVSK-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.99
Rot. Bonds6

About 5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole

5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole (PubChem CID 71186255) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is 5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole
PubChem CID71186255
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole
SMILESCOc1ccc(CCN2CCN(c3nc(-c4ccc(C(F)(F)F)nc4)ns3)CC2)cc1
InChIInChI=1S/C21H22F3N5OS/c1-30-17-5-2-15(3-6-17)8-9-28-10-12-29(13-11-28)20-26-19(27-31-20)16-4-7-18(25-14-16)21(22,23)24/h2-7,14H,8-13H2,1H3
InChIKeyJVDIGUBFJXDVSK-UHFFFAOYSA-N
XLogP3.99
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole (CID 71186255) is 5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole is COc1ccc(CCN2CCN(c3nc(-c4ccc(C(F)(F)F)nc4)ns3)CC2)cc1.
What is the InChIKey of 5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole?
The InChIKey is JVDIGUBFJXDVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-30-17-5-2-15(3-6-17)8-9-28-10-12-29(13-11-28)20-26-19(27-31-20)16-4-7-18(25-14-16)21(22,23)24/h2-7,14H,8-13H2,1H3.
What are the key properties of 5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole?
5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole has a molecular weight of 449.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-thiadiazole is sourced from PubChem (CID 71186255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).