[4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone

C26H33ClN8O2 — CID 11997336

About [4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone

[4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 11997336) has the molecular formula C26H33ClN8O2 and a molecular weight of 525.06 g/mol. Its IUPAC name is [4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
• PubChem CID: 11997336
• Molecular Formula: C26H33ClN8O2
• Molecular Weight: 525.06 g/mol
• Exact Mass: 524.24
• IUPAC Name: [4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
• SMILES: CC[C@H]1CN(c2ncc(-c3nnc(N)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C26H33ClN8O2/c1-4-20-15-34(23-17(3)30-22(13-29-23)24-31-32-26(28)37-24)16(2)14-35(20)21-9-11-33(12-10-21)25(36)18-5-7-19(27)8-6-18/h5-8,13,16,20-21H,4,9-12,14-15H2,1-3H3,(H2,28,32)/t16-,20+/m1/s1
• InChIKey: PATAHDLWOUIKMS-UZLBHIALSA-N
• XLogP: 3.66
• TPSA: 117.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.06
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?

The IUPAC name of [4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (CID 11997336) is [4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.

What is the SMILES notation for [4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?

The canonical SMILES for [4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is CC[C@H]1CN(c2ncc(-c3nnc(N)o3)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of [4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?

The InChIKey is PATAHDLWOUIKMS-UZLBHIALSA-N. The full InChI is InChI=1S/C26H33ClN8O2/c1-4-20-15-34(23-17(3)30-22(13-29-23)24-31-32-26(28)37-24)16(2)14-35(20)21-9-11-33(12-10-21)25(36)18-5-7-19(27)8-6-18/h5-8,13,16,20-21H,4,9-12,14-15H2,1-3H3,(H2,28,32)/t16-,20+/m1/s1.

What are the key properties of [4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?

[4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 525.06 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,5R)-4-[5-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylpyrazin-2-yl]-2-ethyl-5-methylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 11997336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).