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

C14H16N4O2S — CID 791316

IUPAC1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccccn3)CC2)s1
InChIInChI=1S/C14H16N4O2S/c19-18(20)14-5-4-12(21-14)11-16-7-9-17(10-8-16)13-3-1-2-6-15-13/h1-6H,7-11H2
InChIKeyKMCSXMOMUPBJBR-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.37
Rot. Bonds4

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

1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine (PubChem CID 791316) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine
PubChem CID791316
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine
SMILESO=[N+]([O-])c1ccc(CN2CCN(c3ccccn3)CC2)s1
InChIInChI=1S/C14H16N4O2S/c19-18(20)14-5-4-12(21-14)11-16-7-9-17(10-8-16)13-3-1-2-6-15-13/h1-6H,7-11H2
InChIKeyKMCSXMOMUPBJBR-UHFFFAOYSA-N
XLogP2.37
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine (CID 791316) is 1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine is O=[N+]([O-])c1ccc(CN2CCN(c3ccccn3)CC2)s1.
What is the InChIKey of 1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine?
The InChIKey is KMCSXMOMUPBJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-18(20)14-5-4-12(21-14)11-16-7-9-17(10-8-16)13-3-1-2-6-15-13/h1-6H,7-11H2.
What are the key properties of 1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine?
1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine has a molecular weight of 304.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-nitrothiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 791316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).