N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline

C28H28N4O2S — CID 134589341

IUPACN-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccsc3)CC2)cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N4O2S/c33-32(34)27-12-11-25(31-16-14-30(15-17-31)20-22-13-18-35-21-22)19-26(27)29-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-13,18-19,21,28-29H,14-17,20H2
InChIKeyZZGAHWPFJMYWLN-UHFFFAOYSA-N
MW484.63 g/mol
LogP6.18
Rot. Bonds8

About N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline

N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline (PubChem CID 134589341) has the molecular formula C28H28N4O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound NameN-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline
PubChem CID134589341
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC NameN-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3ccsc3)CC2)cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N4O2S/c33-32(34)27-12-11-25(31-16-14-30(15-17-31)20-22-13-18-35-21-22)19-26(27)29-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-13,18-19,21,28-29H,14-17,20H2
InChIKeyZZGAHWPFJMYWLN-UHFFFAOYSA-N
XLogP6.18
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 56.18
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-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline?
The IUPAC name of N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline (CID 134589341) is N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline.
What is the SMILES notation for N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline?
The canonical SMILES for N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline is O=[N+]([O-])c1ccc(N2CCN(Cc3ccsc3)CC2)cc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline?
The InChIKey is ZZGAHWPFJMYWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c33-32(34)27-12-11-25(31-16-14-30(15-17-31)20-22-13-18-35-21-22)19-26(27)29-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-13,18-19,21,28-29H,14-17,20H2.
What are the key properties of N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline?
N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline has a molecular weight of 484.63 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-nitro-5-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 134589341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).