3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione

C26H24Cl2N4O3S — CID 155223543

About 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione

3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione (PubChem CID 155223543) has the molecular formula C26H24Cl2N4O3S and a molecular weight of 543.48 g/mol. Its IUPAC name is 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione.

Molecular Properties

• Compound Name: 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione
• PubChem CID: 155223543
• Molecular Formula: C26H24Cl2N4O3S
• Molecular Weight: 543.48 g/mol
• Exact Mass: 542.09
• IUPAC Name: 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione
• SMILES: S=c1nc(-c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc2)[nH]o1
• InChI: InChI=1S/C26H24Cl2N4O3S/c27-20-2-1-3-21(28)22(20)23-19(24(34-30-23)15-4-5-15)14-33-18-10-12-32(13-11-18)17-8-6-16(7-9-17)25-29-26(36)35-31-25/h1-3,6-9,15,18H,4-5,10-14H2,(H,29,31,36)
• InChIKey: ZYVKIKBDHZVSHT-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 80.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione?

The IUPAC name of 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione (CID 155223543) is 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione.

What is the SMILES notation for 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione?

The canonical SMILES for 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione is S=c1nc(-c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc2)[nH]o1.

What is the InChIKey of 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione?

The InChIKey is ZYVKIKBDHZVSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3S/c27-20-2-1-3-21(28)22(20)23-19(24(34-30-23)15-4-5-15)14-33-18-10-12-32(13-11-18)17-8-6-16(7-9-17)25-29-26(36)35-31-25/h1-3,6-9,15,18H,4-5,10-14H2,(H,29,31,36).

What are the key properties of 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione?

3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione has a molecular weight of 543.48 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]-2H-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 155223543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).