N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide

C24H26N4O3S — CID 46560982

IUPACN-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
SMILESCc1ccc(C(NC(=O)CN2CCN(c3ccccc3[N+](=O)[O-])CC2)c2cccs2)cc1
InChIInChI=1S/C24H26N4O3S/c1-18-8-10-19(11-9-18)24(22-7-4-16-32-22)25-23(29)17-26-12-14-27(15-13-26)20-5-2-3-6-21(20)28(30)31/h2-11,16,24H,12-15,17H2,1H3,(H,25,29)
InChIKeyLSQQYZBYSXJUCF-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.99
Rot. Bonds7

About N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide

N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 46560982) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
PubChem CID46560982
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
SMILESCc1ccc(C(NC(=O)CN2CCN(c3ccccc3[N+](=O)[O-])CC2)c2cccs2)cc1
InChIInChI=1S/C24H26N4O3S/c1-18-8-10-19(11-9-18)24(22-7-4-16-32-22)25-23(29)17-26-12-14-27(15-13-26)20-5-2-3-6-21(20)28(30)31/h2-11,16,24H,12-15,17H2,1H3,(H,25,29)
InChIKeyLSQQYZBYSXJUCF-UHFFFAOYSA-N
XLogP3.99
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.99
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'}

Analyze N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 18088811
N-[1-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 46561002
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 46429206
2-[4-[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]-N-phenylacetamide
CID 166192323
2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-N-[(R)-phenyl(thiophen-2-yl)methyl]acetamide
CID 98314213
N-(2,6-dimethylphenyl)-2-[4-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30627443
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 111123159
N-[2-(dimethylamino)-2-phenylethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 112800026
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 46824366
N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30622575
2-(3-methyl-2-nitrophenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 112828270
N-cyclopentyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 17396044

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide (CID 46560982) is N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide is Cc1ccc(C(NC(=O)CN2CCN(c3ccccc3[N+](=O)[O-])CC2)c2cccs2)cc1.
What is the InChIKey of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
The InChIKey is LSQQYZBYSXJUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-18-8-10-19(11-9-18)24(22-7-4-16-32-22)25-23(29)17-26-12-14-27(15-13-26)20-5-2-3-6-21(20)28(30)31/h2-11,16,24H,12-15,17H2,1H3,(H,25,29).
What are the key properties of N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide?
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 450.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 46560982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).