1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine

C25H27Cl2N3O3S — CID 46102710

IUPAC1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(CCCOC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cs1
InChIInChI=1S/C25H27Cl2N3O3S/c26-22-6-2-20(3-7-22)25(21-4-8-23(27)9-5-21)33-15-1-10-28-11-13-29(14-12-28)17-19-16-24(30(31)32)34-18-19/h2-9,16,18,25H,1,10-15,17H2
InChIKeyVCWSTLNUXKTNGX-UHFFFAOYSA-N
MW520.48 g/mol
LogP6.28
Rot. Bonds10

About 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine

1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine (PubChem CID 46102710) has the molecular formula C25H27Cl2N3O3S and a molecular weight of 520.48 g/mol. Its IUPAC name is 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine
PubChem CID46102710
Molecular FormulaC25H27Cl2N3O3S
Molecular Weight520.48 g/mol
Exact Mass519.12
IUPAC Name1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(CCCOC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cs1
InChIInChI=1S/C25H27Cl2N3O3S/c26-22-6-2-20(3-7-22)25(21-4-8-23(27)9-5-21)33-15-1-10-28-11-13-29(14-12-28)17-19-16-24(30(31)32)34-18-19/h2-9,16,18,25H,1,10-15,17H2
InChIKeyVCWSTLNUXKTNGX-UHFFFAOYSA-N
XLogP6.28
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.48
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine?
The IUPAC name of 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine (CID 46102710) is 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine.
What is the SMILES notation for 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine?
The canonical SMILES for 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine is O=[N+]([O-])c1cc(CN2CCN(CCCOC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)cs1.
What is the InChIKey of 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine?
The InChIKey is VCWSTLNUXKTNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3S/c26-22-6-2-20(3-7-22)25(21-4-8-23(27)9-5-21)33-15-1-10-28-11-13-29(14-12-28)17-19-16-24(30(31)32)34-18-19/h2-9,16,18,25H,1,10-15,17H2.
What are the key properties of 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine?
1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine has a molecular weight of 520.48 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[bis(4-chlorophenyl)methoxy]propyl]-4-[(5-nitrothiophen-3-yl)methyl]piperazine is sourced from PubChem (CID 46102710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).