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

C28H39FN8O — CID 11997472

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

N-ethyl-5-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 11997472) has the molecular formula C28H39FN8O and a molecular weight of 522.67 g/mol. Its IUPAC name is N-ethyl-5-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

• Compound Name: N-ethyl-5-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-amine
• PubChem CID: 11997472
• Molecular Formula: C28H39FN8O
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.32
• IUPAC Name: N-ethyl-5-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-amine
• SMILES: CCNc1nnc(-c2cnc(N3CCN(C4CCN(Cc5ccc(C)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1
• InChI: InChI=1S/C28H39FN8O/c1-5-22-18-36(26-20(4)32-25(16-31-26)27-33-34-28(38-27)30-6-2)13-14-37(22)23-9-11-35(12-10-23)17-21-8-7-19(3)24(29)15-21/h7-8,15-16,22-23H,5-6,9-14,17-18H2,1-4H3,(H,30,34)/t22-/m0/s1
• InChIKey: RVILMHXTIBWUBW-QFIPXVFZSA-N
• XLogP: 4.28
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-ethyl-5-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-amine (CID 11997472) is N-ethyl-5-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-amine.

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

The canonical SMILES for N-ethyl-5-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-amine is CCNc1nnc(-c2cnc(N3CCN(C4CCN(Cc5ccc(C)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1.

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

The InChIKey is RVILMHXTIBWUBW-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H39FN8O/c1-5-22-18-36(26-20(4)32-25(16-31-26)27-33-34-28(38-27)30-6-2)13-14-37(22)23-9-11-35(12-10-23)17-21-8-7-19(3)24(29)15-21/h7-8,15-16,22-23H,5-6,9-14,17-18H2,1-4H3,(H,30,34)/t22-/m0/s1.

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

N-ethyl-5-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 522.67 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-[5-[(3S)-3-ethyl-4-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]-6-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 11997472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).