(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate

C54H71Cl2N13O5 — CID 161044685

About (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate

(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate (PubChem CID 161044685) has the molecular formula C54H71Cl2N13O5 and a molecular weight of 1053.15 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate
• PubChem CID: 161044685
• Molecular Formula: C54H71Cl2N13O5
• Molecular Weight: 1053.15 g/mol
• Exact Mass: 1051.51
• IUPAC Name: (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate
• SMILES: CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1.CC[C@H]1CN(c2ncc(C(=O)OC)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C28H37ClN8O2.C26H34ClN5O3/c1-5-22-17-36(25-19(4)32-24(15-31-25)26-33-34-28(39-26)30-6-2)18(3)16-37(22)23-11-13-35(14-12-23)27(38)20-7-9-21(29)10-8-20;1-5-21-16-31(24-18(3)29-23(14-28-24)26(34)35-4)17(2)15-32(21)22-10-12-30(13-11-22)25(33)19-6-8-20(27)9-7-19/h7-10,15,18,22-23H,5-6,11-14,16-17H2,1-4H3,(H,30,34);6-9,14,17,21-22H,5,10-13,15-16H2,1-4H3/t18-,22+;17-,21+/m11/s1
• InChIKey: UBIOSQUPJSLQDW-VXCJUVHYSA-N
• XLogP: 8.33
• TPSA: 182.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.15
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate?

The IUPAC name of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate (CID 161044685) is (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate?

The canonical SMILES for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate is CCNc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(=O)c5ccc(Cl)cc5)CC4)C[C@H]3C)c(C)n2)o1.CC[C@H]1CN(c2ncc(C(=O)OC)nc2C)[C@H](C)CN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate?

The InChIKey is UBIOSQUPJSLQDW-VXCJUVHYSA-N. The full InChI is InChI=1S/C28H37ClN8O2.C26H34ClN5O3/c1-5-22-17-36(25-19(4)32-24(15-31-25)26-33-34-28(39-26)30-6-2)18(3)16-37(22)23-11-13-35(14-12-23)27(38)20-7-9-21(29)10-8-20;1-5-21-16-31(24-18(3)29-23(14-28-24)26(34)35-4)17(2)15-32(21)22-10-12-30(13-11-22)25(33)19-6-8-20(27)9-7-19/h7-10,15,18,22-23H,5-6,11-14,16-17H2,1-4H3,(H,30,34);6-9,14,17,21-22H,5,10-13,15-16H2,1-4H3/t18-,22+;17-,21+/m11/s1.

What are the key properties of (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate?

(4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate has a molecular weight of 1053.15 g/mol, XLogP of 8.33, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl)-[4-[(2S,5R)-2-ethyl-4-[5-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-3-methylpyrazin-2-yl]-5-methylpiperazin-1-yl]piperidin-1-yl]methanone;methyl 5-[(2R,5S)-4-[1-(4-chlorobenzoyl)piperidin-4-yl]-5-ethyl-2-methylpiperazin-1-yl]-6-methylpyrazine-2-carboxylate is sourced from PubChem (CID 161044685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).