1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine

C20H23N3O3S2 — CID 4782582

IUPAC1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(c3ccc(C4SCCS4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-26-17-5-3-16(4-6-17)21-8-10-22(11-9-21)18-7-2-15(14-19(18)23(24)25)20-27-12-13-28-20/h2-7,14,20H,8-13H2,1H3
InChIKeyZFOZOQCCIOUOCZ-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.41
Rot. Bonds5

About 1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine

1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 4782582) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine
PubChem CID4782582
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(c3ccc(C4SCCS4)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-26-17-5-3-16(4-6-17)21-8-10-22(11-9-21)18-7-2-15(14-19(18)23(24)25)20-27-12-13-28-20/h2-7,14,20H,8-13H2,1H3
InChIKeyZFOZOQCCIOUOCZ-UHFFFAOYSA-N
XLogP4.41
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aR,7aS)-2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98364921
(3R)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 98365193
(3S)-1-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-phenylpyrrolidine-2,5-dione
CID 92697621
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 133298013
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
1-cyclohexyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 71145229
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-5-pyridin-2-yl-1,2,4-oxadiazole
CID 46263717
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 46264978
1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
CID 133424017
N-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 17493869
1-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63249355
methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
CID 132593818

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine (CID 4782582) is 1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(c3ccc(C4SCCS4)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is ZFOZOQCCIOUOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-26-17-5-3-16(4-6-17)21-8-10-22(11-9-21)18-7-2-15(14-19(18)23(24)25)20-27-12-13-28-20/h2-7,14,20H,8-13H2,1H3.
What are the key properties of 1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine?
1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 417.56 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dithiolan-2-yl)-2-nitrophenyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 4782582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).