1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine

C26H32Cl2N4O3S — CID 144680469

About 1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine

1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine (PubChem CID 144680469) has the molecular formula C26H32Cl2N4O3S and a molecular weight of 551.54 g/mol. Its IUPAC name is 1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine.

Molecular Properties

• Compound Name: 1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
• PubChem CID: 144680469
• Molecular Formula: C26H32Cl2N4O3S
• Molecular Weight: 551.54 g/mol
• Exact Mass: 550.16
• IUPAC Name: 1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
• SMILES: CCSN1CCN(c2ccc(OCC3COC(Cn4ccnc4)O3)cc2)CC1.Clc1cccc(Cl)c1
• InChI: InChI=1S/C20H28N4O3S.C6H4Cl2/c1-2-28-24-11-9-23(10-12-24)17-3-5-18(6-4-17)25-14-19-15-26-20(27-19)13-22-8-7-21-16-22;7-5-2-1-3-6(8)4-5/h3-8,16,19-20H,2,9-15H2,1H3;1-4H
• InChIKey: VQSCLKBJFQQUJN-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 51.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.54
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?

The IUPAC name of 1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine (CID 144680469) is 1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine.

What is the SMILES notation for 1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?

The canonical SMILES for 1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine is CCSN1CCN(c2ccc(OCC3COC(Cn4ccnc4)O3)cc2)CC1.Clc1cccc(Cl)c1.

What is the InChIKey of 1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?

The InChIKey is VQSCLKBJFQQUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S.C6H4Cl2/c1-2-28-24-11-9-23(10-12-24)17-3-5-18(6-4-17)25-14-19-15-26-20(27-19)13-22-8-7-21-16-22;7-5-2-1-3-6(8)4-5/h3-8,16,19-20H,2,9-15H2,1H3;1-4H.

What are the key properties of 1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine?

1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine has a molecular weight of 551.54 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dichlorobenzene;1-ethylsulfanyl-4-[4-[[2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine is sourced from PubChem (CID 144680469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).