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

C28H28N4O2S — CID 134589618

IUPACN-benzhydryl-2-nitro-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3cccs3)CC2)cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N4O2S/c33-32(34)27-14-13-24(31-17-15-30(16-18-31)21-25-12-7-19-35-25)20-26(27)29-28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-14,19-20,28-29H,15-18,21H2
InChIKeyBQUQJHYNARRJEX-UHFFFAOYSA-N
MW484.63 g/mol
LogP6.18
Rot. Bonds8

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

N-benzhydryl-2-nitro-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]aniline (PubChem CID 134589618) 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-2-ylmethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound NameN-benzhydryl-2-nitro-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]aniline
PubChem CID134589618
Molecular FormulaC28H28N4O2S
Molecular Weight484.63 g/mol
Exact Mass484.19
IUPAC NameN-benzhydryl-2-nitro-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]aniline
SMILESO=[N+]([O-])c1ccc(N2CCN(Cc3cccs3)CC2)cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28N4O2S/c33-32(34)27-14-13-24(31-17-15-30(16-18-31)21-25-12-7-19-35-25)20-26(27)29-28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-14,19-20,28-29H,15-18,21H2
InChIKeyBQUQJHYNARRJEX-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'}

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-nitro-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]aniline?
The IUPAC name of N-benzhydryl-2-nitro-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]aniline (CID 134589618) is N-benzhydryl-2-nitro-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]aniline.
What is the SMILES notation for N-benzhydryl-2-nitro-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]aniline?
The canonical SMILES for N-benzhydryl-2-nitro-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]aniline is O=[N+]([O-])c1ccc(N2CCN(Cc3cccs3)CC2)cc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-nitro-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]aniline?
The InChIKey is BQUQJHYNARRJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2S/c33-32(34)27-14-13-24(31-17-15-30(16-18-31)21-25-12-7-19-35-25)20-26(27)29-28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-14,19-20,28-29H,15-18,21H2.
What are the key properties of N-benzhydryl-2-nitro-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]aniline?
N-benzhydryl-2-nitro-5-[4-(thiophen-2-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-2-ylmethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 134589618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).