1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine

C15H16ClN3O2S — CID 127040799

IUPAC1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C15H16ClN3O2S/c16-12-1-3-13(4-2-12)18-9-7-17(8-10-18)11-14-5-6-15(22-14)19(20)21/h1-6H,7-11H2
InChIKeyISSJLQZZQMHOOZ-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.63
Rot. Bonds4

About 1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine

1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine (PubChem CID 127040799) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine
PubChem CID127040799
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)s1
InChIInChI=1S/C15H16ClN3O2S/c16-12-1-3-13(4-2-12)18-9-7-17(8-10-18)11-14-5-6-15(22-14)19(20)21/h1-6H,7-11H2
InChIKeyISSJLQZZQMHOOZ-UHFFFAOYSA-N
XLogP3.63
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
The IUPAC name of 1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine (CID 127040799) is 1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine is O=[N+]([O-])c1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)s1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
The InChIKey is ISSJLQZZQMHOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c16-12-1-3-13(4-2-12)18-9-7-17(8-10-18)11-14-5-6-15(22-14)19(20)21/h1-6H,7-11H2.
What are the key properties of 1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine?
1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine has a molecular weight of 337.83 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazine is sourced from PubChem (CID 127040799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).