N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide

C25H28N4O3S — CID 16806549

IUPACN-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H28N4O3S/c1-19(26-25(30)21-9-11-22(12-10-21)29(31)32)24(23-8-5-17-33-23)28-15-13-27(14-16-28)18-20-6-3-2-4-7-20/h2-12,17,19,24H,13-16,18H2,1H3,(H,26,30)
InChIKeyJQTZLNSGAZKAIW-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.33
Rot. Bonds8

About N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide

N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide (PubChem CID 16806549) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide
PubChem CID16806549
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H28N4O3S/c1-19(26-25(30)21-9-11-22(12-10-21)29(31)32)24(23-8-5-17-33-23)28-15-13-27(14-16-28)18-20-6-3-2-4-7-20/h2-12,17,19,24H,13-16,18H2,1H3,(H,26,30)
InChIKeyJQTZLNSGAZKAIW-UHFFFAOYSA-N
XLogP4.33
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide (CID 16806549) is N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide is CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(c1cccs1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide?
The InChIKey is JQTZLNSGAZKAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-19(26-25(30)21-9-11-22(12-10-21)29(31)32)24(23-8-5-17-33-23)28-15-13-27(14-16-28)18-20-6-3-2-4-7-20/h2-12,17,19,24H,13-16,18H2,1H3,(H,26,30).
What are the key properties of N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide?
N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide has a molecular weight of 464.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 16806549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).