5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole

C21H20F3N3S — CID 90143754

IUPAC5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole
SMILESFc1cccc(-c2nsc(N3CCC(CCc4ccc(F)c(F)c4)CC3)n2)c1
InChIInChI=1S/C21H20F3N3S/c22-17-3-1-2-16(13-17)20-25-21(28-26-20)27-10-8-14(9-11-27)4-5-15-6-7-18(23)19(24)12-15/h1-3,6-7,12-14H,4-5,8-11H2
InChIKeyITFXGZDGSOCPKB-UHFFFAOYSA-N
MW403.47 g/mol
LogP5.47
Rot. Bonds5

About 5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole

5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole (PubChem CID 90143754) has the molecular formula C21H20F3N3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole
PubChem CID90143754
Molecular FormulaC21H20F3N3S
Molecular Weight403.47 g/mol
Exact Mass403.13
IUPAC Name5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole
SMILESFc1cccc(-c2nsc(N3CCC(CCc4ccc(F)c(F)c4)CC3)n2)c1
InChIInChI=1S/C21H20F3N3S/c22-17-3-1-2-16(13-17)20-25-21(28-26-20)27-10-8-14(9-11-27)4-5-15-6-7-18(23)19(24)12-15/h1-3,6-7,12-14H,4-5,8-11H2
InChIKeyITFXGZDGSOCPKB-UHFFFAOYSA-N
XLogP5.47
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole (CID 90143754) is 5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole is Fc1cccc(-c2nsc(N3CCC(CCc4ccc(F)c(F)c4)CC3)n2)c1.
What is the InChIKey of 5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole?
The InChIKey is ITFXGZDGSOCPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3S/c22-17-3-1-2-16(13-17)20-25-21(28-26-20)27-10-8-14(9-11-27)4-5-15-6-7-18(23)19(24)12-15/h1-3,6-7,12-14H,4-5,8-11H2.
What are the key properties of 5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole?
5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole has a molecular weight of 403.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(3-fluorophenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 90143754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).