3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid

C18H21N3O4S — CID 119134740

IUPAC3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1
InChIInChI=1S/C18H21N3O4S/c22-18(23)7-8-19-9-11-20(12-10-19)13-14-5-6-17(26-14)15-3-1-2-4-16(15)21(24)25/h1-6H,7-13H2,(H,22,23)
InChIKeyMXLVGPCLIRQELI-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.92
Rot. Bonds7

About 3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid

3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 119134740) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
PubChem CID119134740
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1
InChIInChI=1S/C18H21N3O4S/c22-18(23)7-8-19-9-11-20(12-10-19)13-14-5-6-17(26-14)15-3-1-2-4-16(15)21(24)25/h1-6H,7-13H2,(H,22,23)
InChIKeyMXLVGPCLIRQELI-UHFFFAOYSA-N
XLogP2.92
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.92
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 3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid 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

1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 122046714
(2R)-2-amino-1-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119856097
5-methyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
CID 122125407
1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110022549
2-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]-2,8-diazaspiro[4.5]decane
CID 120907511
3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride
CID 120782272
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 43397030
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 27841515
3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
1-morpholin-4-yl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-2-amine
CID 119108046
4-benzyl-1-[(5-nitrothiophen-2-yl)methyl]piperidine
CID 2838714

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid (CID 119134740) is 3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(Cc2ccc(-c3ccccc3[N+](=O)[O-])s2)CC1.
What is the InChIKey of 3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid?
The InChIKey is MXLVGPCLIRQELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c22-18(23)7-8-19-9-11-20(12-10-19)13-14-5-6-17(26-14)15-3-1-2-4-16(15)21(24)25/h1-6H,7-13H2,(H,22,23).
What are the key properties of 3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid?
3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 119134740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).