ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate

C27H34Cl2N8O2 — CID 11997034

About ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate

ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate (PubChem CID 11997034) has the molecular formula C27H34Cl2N8O2 and a molecular weight of 573.53 g/mol. Its IUPAC name is ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate.

Molecular Properties

• Compound Name: ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate
• PubChem CID: 11997034
• Molecular Formula: C27H34Cl2N8O2
• Molecular Weight: 573.53 g/mol
• Exact Mass: 572.22
• IUPAC Name: ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate
• SMILES: CCO/C=N\c1nc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(Cl)nc1-c1nnco1
• InChI: InChI=1S/C27H34Cl2N8O2/c1-3-21-16-36(26-24(29)32-23(27-34-31-18-39-27)25(33-26)30-17-38-4-2)13-14-37(21)22-9-11-35(12-10-22)15-19-5-7-20(28)8-6-19/h5-8,17-18,21-22H,3-4,9-16H2,1-2H3/b30-17-/t21-/m0/s1
• InChIKey: CRWLALQJXWMSGL-TVFHRURHSA-N
• XLogP: 5.09
• TPSA: 96.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.53
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate?

The IUPAC name of ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate (CID 11997034) is ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate.

What is the SMILES notation for ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate?

The canonical SMILES for ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate is CCO/C=N\c1nc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](CC)C2)c(Cl)nc1-c1nnco1.

What is the InChIKey of ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate?

The InChIKey is CRWLALQJXWMSGL-TVFHRURHSA-N. The full InChI is InChI=1S/C27H34Cl2N8O2/c1-3-21-16-36(26-24(29)32-23(27-34-31-18-39-27)25(33-26)30-17-38-4-2)13-14-37(21)22-9-11-35(12-10-22)15-19-5-7-20(28)8-6-19/h5-8,17-18,21-22H,3-4,9-16H2,1-2H3/b30-17-/t21-/m0/s1.

What are the key properties of ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate?

ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate has a molecular weight of 573.53 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1Z)-N-[5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-(1,3,4-oxadiazol-2-yl)pyrazin-2-yl]methanimidate is sourced from PubChem (CID 11997034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).