[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

C52H65Cl2N11O5 — CID 159256545

About [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate

[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (PubChem CID 159256545) has the molecular formula C52H65Cl2N11O5 and a molecular weight of 995.07 g/mol. Its IUPAC name is [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
• PubChem CID: 159256545
• Molecular Formula: C52H65Cl2N11O5
• Molecular Weight: 995.07 g/mol
• Exact Mass: 993.45
• IUPAC Name: [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate
• SMILES: CC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C26H32ClN7O2.C26H33ClN4O3/c1-3-20-16-33(23-9-8-22(29-17(23)2)24-30-31-26(28)36-24)14-15-34(20)21-10-12-32(13-11-21)25(35)18-4-6-19(27)7-5-18;1-4-21-17-30(24-10-9-23(26(33)34-3)28-18(24)2)15-16-31(21)22-11-13-29(14-12-22)25(32)19-5-7-20(27)8-6-19/h4-9,20-21H,3,10-16H2,1-2H3,(H2,28,31);5-10,21-22H,4,11-17H2,1-3H3/t20-;21-/m00/s1
• InChIKey: KVYUXWYGWSSBIQ-WMPQKYLDSA-N
• XLogP: 7.92
• TPSA: 170.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.07
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The IUPAC name of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate (CID 159256545) is [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate.

What is the SMILES notation for [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The canonical SMILES for [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is CC[C@H]1CN(c2ccc(-c3nnc(N)o3)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.CC[C@H]1CN(c2ccc(C(=O)OC)nc2C)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

The InChIKey is KVYUXWYGWSSBIQ-WMPQKYLDSA-N. The full InChI is InChI=1S/C26H32ClN7O2.C26H33ClN4O3/c1-3-20-16-33(23-9-8-22(29-17(23)2)24-30-31-26(28)36-24)14-15-34(20)21-10-12-32(13-11-21)25(35)18-4-6-19(27)7-5-18;1-4-21-17-30(24-10-9-23(26(33)34-3)28-18(24)2)15-16-31(21)22-11-13-29(14-12-22)25(32)19-5-7-20(27)8-6-19/h4-9,20-21H,3,10-16H2,1-2H3,(H2,28,31);5-10,21-22H,4,11-17H2,1-3H3/t20-;21-/m00/s1.

What are the key properties of [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate?

[4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate has a molecular weight of 995.07 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-4-[6-(5-amino-1,3,4-oxadiazol-2-yl)-2-methyl-3-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone;methyl 5-[(3S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 159256545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).