N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline

C16H18N2O2S — CID 43785516

IUPACN-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NC(c1cccs1)C1CCCC1
InChIInChI=1S/C16H18N2O2S/c19-18(20)14-9-4-3-8-13(14)17-16(12-6-1-2-7-12)15-10-5-11-21-15/h3-5,8-12,16-17H,1-2,6-7H2
InChIKeyCPRZETGDKCUDHI-UHFFFAOYSA-N
MW302.40 g/mol
LogP5.00
Rot. Bonds5

About N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline

N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline (PubChem CID 43785516) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline
PubChem CID43785516
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NC(c1cccs1)C1CCCC1
InChIInChI=1S/C16H18N2O2S/c19-18(20)14-9-4-3-8-13(14)17-16(12-6-1-2-7-12)15-10-5-11-21-15/h3-5,8-12,16-17H,1-2,6-7H2
InChIKeyCPRZETGDKCUDHI-UHFFFAOYSA-N
XLogP5.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline 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-cyclopentyl-N-(2-nitrophenyl)ethane-1,2-diamine
CID 106738241
N-[cyclopropyl-(4-fluorophenyl)methyl]-2-nitroaniline
CID 43785510
N-[(R)-cyclopropyl-(4-methylphenyl)methyl]-2-nitroaniline
CID 32806144
N-[cyclopropyl(thiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81304481
2-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]aniline
CID 54982930
1-cyclopentyl-N-[(5-nitrofuran-2-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43789971
2,6-dichloro-N-[cyclopentyl(thiophen-2-yl)methyl]aniline
CID 65469886
N-[cyclopentyl(thiophen-2-yl)methyl]cyclopropanamine
CID 43754683
4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 107797499
N-[cyclopentyl(thiophen-2-yl)methyl]-4-methylaniline
CID 43765836
N-[(S)-cyclopentyl(thiophen-2-yl)methyl]-5-nitrofuran-2-carboxamide
CID 39613699
[cyclooctyl(thiophen-2-yl)methyl]hydrazine
CID 105255061

Frequently Asked Questions

What is the IUPAC name of N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline?
The IUPAC name of N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline (CID 43785516) is N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NC(c1cccs1)C1CCCC1.
What is the InChIKey of N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline?
The InChIKey is CPRZETGDKCUDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-18(20)14-9-4-3-8-13(14)17-16(12-6-1-2-7-12)15-10-5-11-21-15/h3-5,8-12,16-17H,1-2,6-7H2.
What are the key properties of N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline?
N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline has a molecular weight of 302.40 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 43785516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).