3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one

C20H23F3N8O2S — CID 55972491

About 3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one

3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one (PubChem CID 55972491) has the molecular formula C20H23F3N8O2S and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one
• PubChem CID: 55972491
• Molecular Formula: C20H23F3N8O2S
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.16
• IUPAC Name: 3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one
• SMILES: CC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)CCSc2nnnn2C)CC1
• InChI: InChI=1S/C20H23F3N8O2S/c1-13(18-24-17(26-33-18)14-4-3-5-15(12-14)20(21,22)23)30-7-9-31(10-8-30)16(32)6-11-34-19-25-27-28-29(19)2/h3-5,12-13H,6-11H2,1-2H3
• InChIKey: GHJSDIPUJQKFQB-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 106.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one (CID 55972491) is 3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one is CC(c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)CCSc2nnnn2C)CC1.

What is the InChIKey of 3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one?

The InChIKey is GHJSDIPUJQKFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8O2S/c1-13(18-24-17(26-33-18)14-4-3-5-15(12-14)20(21,22)23)30-7-9-31(10-8-30)16(32)6-11-34-19-25-27-28-29(19)2/h3-5,12-13H,6-11H2,1-2H3.

What are the key properties of 3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one?

3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one has a molecular weight of 496.52 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methyltetrazol-5-yl)sulfanyl-1-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55972491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).