(2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone

C13H19N3O3S — CID 64978377

IUPAC(2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone
SMILESCCC1CN(C(=O)c2csc([N+](=O)[O-])c2)C(CC)CN1
InChIInChI=1S/C13H19N3O3S/c1-3-10-7-15(11(4-2)6-14-10)13(17)9-5-12(16(18)19)20-8-9/h5,8,10-11,14H,3-4,6-7H2,1-2H3
InChIKeyQULGKJIUECIFNH-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.26
Rot. Bonds4

About (2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone

(2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone (PubChem CID 64978377) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone.

Molecular Properties

Compound Name(2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone
PubChem CID64978377
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name(2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone
SMILESCCC1CN(C(=O)c2csc([N+](=O)[O-])c2)C(CC)CN1
InChIInChI=1S/C13H19N3O3S/c1-3-10-7-15(11(4-2)6-14-10)13(17)9-5-12(16(18)19)20-8-9/h5,8,10-11,14H,3-4,6-7H2,1-2H3
InChIKeyQULGKJIUECIFNH-UHFFFAOYSA-N
XLogP2.26
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
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 (2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone?
The IUPAC name of (2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone (CID 64978377) is (2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone.
What is the SMILES notation for (2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone?
The canonical SMILES for (2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone is CCC1CN(C(=O)c2csc([N+](=O)[O-])c2)C(CC)CN1.
What is the InChIKey of (2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone?
The InChIKey is QULGKJIUECIFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-10-7-15(11(4-2)6-14-10)13(17)9-5-12(16(18)19)20-8-9/h5,8,10-11,14H,3-4,6-7H2,1-2H3.
What are the key properties of (2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone?
(2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone has a molecular weight of 297.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diethylpiperazin-1-yl)-(5-nitrothiophen-3-yl)methanone is sourced from PubChem (CID 64978377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).