1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine

C14H16N4O2S — CID 120910824

IUPAC1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine
SMILESO=[N+]([O-])c1cc(CN2CCNCC2c2ccncc2)cs1
InChIInChI=1S/C14H16N4O2S/c19-18(20)14-7-11(10-21-14)9-17-6-5-16-8-13(17)12-1-3-15-4-2-12/h1-4,7,10,13,16H,5-6,8-9H2
InChIKeyQTVKHEYDXRLCFZ-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.20
Rot. Bonds4

About 1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine

1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine (PubChem CID 120910824) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine
PubChem CID120910824
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine
SMILESO=[N+]([O-])c1cc(CN2CCNCC2c2ccncc2)cs1
InChIInChI=1S/C14H16N4O2S/c19-18(20)14-7-11(10-21-14)9-17-6-5-16-8-13(17)12-1-3-15-4-2-12/h1-4,7,10,13,16H,5-6,8-9H2
InChIKeyQTVKHEYDXRLCFZ-UHFFFAOYSA-N
XLogP2.20
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
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

1-[(4-methoxy-3-nitrophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910353
1-[(3,5-dimethylphenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910126
1-[(4-bromothiophen-2-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910228
1-[(3-fluorophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120910880
1-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-2-pyridin-4-ylpiperazine
CID 120910482
4-[(2-pyridin-4-ylpiperazin-1-yl)methyl]benzamide
CID 120910369
2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)piperazine
CID 110109334
1-[(3-nitrophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755563
1-[(4-methoxy-3,5-dimethylphenyl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120909955
3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]phenol;hydrochloride
CID 120910881
1-[(4-phenylthiophen-2-yl)methyl]-2-pyridin-4-ylpiperazine
CID 120909954
3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]benzamide;hydrochloride
CID 120910733

Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine?
The IUPAC name of 1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine (CID 120910824) is 1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine.
What is the SMILES notation for 1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine?
The canonical SMILES for 1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine is O=[N+]([O-])c1cc(CN2CCNCC2c2ccncc2)cs1.
What is the InChIKey of 1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine?
The InChIKey is QTVKHEYDXRLCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-18(20)14-7-11(10-21-14)9-17-6-5-16-8-13(17)12-1-3-15-4-2-12/h1-4,7,10,13,16H,5-6,8-9H2.
What are the key properties of 1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine?
1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine has a molecular weight of 304.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrothiophen-3-yl)methyl]-2-pyridin-4-ylpiperazine is sourced from PubChem (CID 120910824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).