5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole

C38H49ClF4N10S2 — CID 71259529

About 5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole

5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole (PubChem CID 71259529) has the molecular formula C38H49ClF4N10S2 and a molecular weight of 821.46 g/mol. Its IUPAC name is 5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole.

Molecular Properties

• Compound Name: 5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole
• PubChem CID: 71259529
• Molecular Formula: C38H49ClF4N10S2
• Molecular Weight: 821.46 g/mol
• Exact Mass: 820.32
• IUPAC Name: 5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole
• SMILES: Clc1ccc(CCN2CCN(c3nc(N4CCCCC4)ns3)CC2)cc1.Fc1ccc(CCN2CCN(c3nc(N4CCC(F)(F)CC4)ns3)CC2)cc1F
• InChI: InChI=1S/C19H26ClN5S.C19H23F4N5S/c20-17-6-4-16(5-7-17)8-11-23-12-14-25(15-13-23)19-21-18(22-26-19)24-9-2-1-3-10-24;20-15-2-1-14(13-16(15)21)3-6-26-9-11-28(12-10-26)18-24-17(25-29-18)27-7-4-19(22,23)5-8-27/h4-7H,1-3,8-15H2;1-2,13H,3-12H2
• InChIKey: OODCGIVAYIDSAD-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 71.00 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.46
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole?

The IUPAC name of 5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole (CID 71259529) is 5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole.

What is the SMILES notation for 5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole?

The canonical SMILES for 5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole is Clc1ccc(CCN2CCN(c3nc(N4CCCCC4)ns3)CC2)cc1.Fc1ccc(CCN2CCN(c3nc(N4CCC(F)(F)CC4)ns3)CC2)cc1F.

What is the InChIKey of 5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole?

The InChIKey is OODCGIVAYIDSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5S.C19H23F4N5S/c20-17-6-4-16(5-7-17)8-11-23-12-14-25(15-13-23)19-21-18(22-26-19)24-9-2-1-3-10-24;20-15-2-1-14(13-16(15)21)3-6-26-9-11-28(12-10-26)18-24-17(25-29-18)27-7-4-19(22,23)5-8-27/h4-7H,1-3,8-15H2;1-2,13H,3-12H2.

What are the key properties of 5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole?

5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole has a molecular weight of 821.46 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-3-piperidin-1-yl-1,2,4-thiadiazole;5-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 71259529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).