4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile

C20H21N5O3S — CID 41432804

IUPAC4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C20H21N5O3S/c1-14-11-15(2)22-20(18(14)12-21)29-13-19(26)24-9-7-23(8-10-24)16-3-5-17(6-4-16)25(27)28/h3-6,11H,7-10,13H2,1-2H3
InChIKeyHERSEFDPPLEVAR-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.92
Rot. Bonds5

About 4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile

4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile (PubChem CID 41432804) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
PubChem CID41432804
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIInChI=1S/C20H21N5O3S/c1-14-11-15(2)22-20(18(14)12-21)29-13-19(26)24-9-7-23(8-10-24)16-3-5-17(6-4-16)25(27)28/h3-6,11H,7-10,13H2,1-2H3
InChIKeyHERSEFDPPLEVAR-UHFFFAOYSA-N
XLogP2.92
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile 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

4,6-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyridine-3-carbonitrile
CID 703070
4,6-dimethyl-2-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]sulfanylpyridine-3-carbonitrile
CID 9118187
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 40552184
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 31235022
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
2-[(2R)-2-hydroxy-2-(3-nitrophenyl)ethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 6930012
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 34146752
1-[4-(4-nitrophenyl)piperazin-1-yl]-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]-3-oxopropyl]sulfanylpropan-1-one
CID 4166020

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile (CID 41432804) is 4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1.
What is the InChIKey of 4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The InChIKey is HERSEFDPPLEVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-14-11-15(2)22-20(18(14)12-21)29-13-19(26)24-9-7-23(8-10-24)16-3-5-17(6-4-16)25(27)28/h3-6,11H,7-10,13H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 411.49 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 41432804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).