4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile

C16H15ClN4O2S — CID 29107232

IUPAC4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc(Cl)s3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN4O2S/c17-16-4-2-13(24-16)11-19-5-7-20(8-6-19)14-3-1-12(10-18)9-15(14)21(22)23/h1-4,9H,5-8,11H2
InChIKeyCPJFYKISJOWULJ-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.50
Rot. Bonds4

About 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile

4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile (PubChem CID 29107232) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
PubChem CID29107232
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc(Cl)s3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN4O2S/c17-16-4-2-13(24-16)11-19-5-7-20(8-6-19)14-3-1-12(10-18)9-15(14)21(22)23/h1-4,9H,5-8,11H2
InChIKeyCPJFYKISJOWULJ-UHFFFAOYSA-N
XLogP3.50
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 39772326
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412
4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 16558707
4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile
CID 29107230
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 27841515
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
2-[4-(4-cyano-2-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312911
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
CID 133478681
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
CID 133478173

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile (CID 29107232) is 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile is N#Cc1ccc(N2CCN(Cc3ccc(Cl)s3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile?
The InChIKey is CPJFYKISJOWULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c17-16-4-2-13(24-16)11-19-5-7-20(8-6-19)14-3-1-12(10-18)9-15(14)21(22)23/h1-4,9H,5-8,11H2.
What are the key properties of 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile?
4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile has a molecular weight of 362.84 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 29107232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).