2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole

C29H40FN7O — CID 58186811

About 2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole

2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole (PubChem CID 58186811) has the molecular formula C29H40FN7O and a molecular weight of 521.69 g/mol. Its IUPAC name is 2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole
• PubChem CID: 58186811
• Molecular Formula: C29H40FN7O
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.33
• IUPAC Name: 2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole
• SMILES: CCCc1nnc(-c2cnc(N3CCN(C4CCN(Cc5ccc(C)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1
• InChI: InChI=1S/C29H40FN7O/c1-5-7-27-33-34-29(38-27)26-17-31-28(21(4)32-26)36-14-15-37(23(6-2)19-36)24-10-12-35(13-11-24)18-22-9-8-20(3)25(30)16-22/h8-9,16-17,23-24H,5-7,10-15,18-19H2,1-4H3/t23-/m0/s1
• InChIKey: CJAFTRIAWLBHCZ-QHCPKHFHSA-N
• XLogP: 4.80
• TPSA: 74.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole?

The IUPAC name of 2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole (CID 58186811) is 2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole.

What is the SMILES notation for 2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole?

The canonical SMILES for 2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole is CCCc1nnc(-c2cnc(N3CCN(C4CCN(Cc5ccc(C)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1.

What is the InChIKey of 2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole?

The InChIKey is CJAFTRIAWLBHCZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H40FN7O/c1-5-7-27-33-34-29(38-27)26-17-31-28(21(4)32-26)36-14-15-37(23(6-2)19-36)24-10-12-35(13-11-24)18-22-9-8-20(3)25(30)16-22/h8-9,16-17,23-24H,5-7,10-15,18-19H2,1-4H3/t23-/m0/s1.

What are the key properties of 2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole?

2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole has a molecular weight of 521.69 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-5-propyl-1,3,4-oxadiazole is sourced from PubChem (CID 58186811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).