2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide

C17H19N5O3S — CID 71627331

IUPAC2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide
SMILESCN1CCN(C)/C(=N\c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccsc2)C1
InChIInChI=1S/C17H19N5O3S/c1-20-6-7-21(2)16(10-20)19-15-4-3-13(22(24)25)9-14(15)17(23)18-12-5-8-26-11-12/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,18,23)/b19-16-
InChIKeyDPNJQHLBYVBVRJ-MNDPQUGUSA-N
MW373.44 g/mol
LogP2.82
Rot. Bonds4

About 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide

2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide (PubChem CID 71627331) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide.

Molecular Properties

Compound Name2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide
PubChem CID71627331
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Name2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide
SMILESCN1CCN(C)/C(=N\c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccsc2)C1
InChIInChI=1S/C17H19N5O3S/c1-20-6-7-21(2)16(10-20)19-15-4-3-13(22(24)25)9-14(15)17(23)18-12-5-8-26-11-12/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,18,23)/b19-16-
InChIKeyDPNJQHLBYVBVRJ-MNDPQUGUSA-N
XLogP2.82
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide?
The IUPAC name of 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide (CID 71627331) is 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide.
What is the SMILES notation for 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide?
The canonical SMILES for 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide is CN1CCN(C)/C(=N\c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccsc2)C1.
What is the InChIKey of 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide?
The InChIKey is DPNJQHLBYVBVRJ-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-20-6-7-21(2)16(10-20)19-15-4-3-13(22(24)25)9-14(15)17(23)18-12-5-8-26-11-12/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,18,23)/b19-16-.
What are the key properties of 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide?
2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide has a molecular weight of 373.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,4-dimethylpiperazin-2-ylidene)amino]-5-nitro-N-thiophen-3-ylbenzamide is sourced from PubChem (CID 71627331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).