1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

C20H20N6O3S — CID 86730523

IUPAC1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cc1)N1CCC(Sc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20N6O3S/c27-20(13-15-1-3-16(4-2-15)25-14-21-22-23-25)24-11-9-19(10-12-24)30-18-7-5-17(6-8-18)26(28)29/h1-8,14,19H,9-13H2
InChIKeyFSTDVTMCHXKGFX-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.90
Rot. Bonds6

About 1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone

1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (PubChem CID 86730523) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
PubChem CID86730523
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cc1)N1CCC(Sc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H20N6O3S/c27-20(13-15-1-3-16(4-2-15)25-14-21-22-23-25)24-11-9-19(10-12-24)30-18-7-5-17(6-8-18)26(28)29/h1-8,14,19H,9-13H2
InChIKeyFSTDVTMCHXKGFX-UHFFFAOYSA-N
XLogP2.90
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone 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 1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone (CID 86730523) is 1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is O=C(Cc1ccc(-n2cnnn2)cc1)N1CCC(Sc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
The InChIKey is FSTDVTMCHXKGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c27-20(13-15-1-3-16(4-2-15)25-14-21-22-23-25)24-11-9-19(10-12-24)30-18-7-5-17(6-8-18)26(28)29/h1-8,14,19H,9-13H2.
What are the key properties of 1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone?
1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone has a molecular weight of 424.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)sulfanylpiperidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 86730523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).