4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile

C20H19N9OS — CID 176980246

IUPAC4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
SMILESCN1CCN(c2ccc(-c3c(C#N)c(SCc4nn[nH]n4)[nH]c(=O)c3C#N)cc2)CC1
InChIInChI=1S/C20H19N9OS/c1-28-6-8-29(9-7-28)14-4-2-13(3-5-14)18-15(10-21)19(30)23-20(16(18)11-22)31-12-17-24-26-27-25-17/h2-5H,6-9,12H2,1H3,(H,23,30)(H,24,25,26,27)
InChIKeyKNBHNZWKZLGWBT-UHFFFAOYSA-N
MW433.50 g/mol
LogP1.34
Rot. Bonds5

About 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile

4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile (PubChem CID 176980246) has the molecular formula C20H19N9OS and a molecular weight of 433.50 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
PubChem CID176980246
Molecular FormulaC20H19N9OS
Molecular Weight433.50 g/mol
Exact Mass433.14
IUPAC Name4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
SMILESCN1CCN(c2ccc(-c3c(C#N)c(SCc4nn[nH]n4)[nH]c(=O)c3C#N)cc2)CC1
InChIInChI=1S/C20H19N9OS/c1-28-6-8-29(9-7-28)14-4-2-13(3-5-14)18-15(10-21)19(30)23-20(16(18)11-22)31-12-17-24-26-27-25-17/h2-5H,6-9,12H2,1H3,(H,23,30)(H,24,25,26,27)
InChIKeyKNBHNZWKZLGWBT-UHFFFAOYSA-N
XLogP1.34
TPSA141.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

4-[4-(3-cyclopropylphenyl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile
CID 176980514
4-(4-chlorophenyl)-5-(hydroxymethyl)-6-oxo-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 176980526
6-oxo-4-(6-phenyl-3-pyridinyl)-2-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3-carbonitrile
CID 176980505
4-(4-chlorophenyl)-2-oxo-6-sulfanyl-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
CID 57149795
6-(3,4-dichlorophenyl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980533
4-[4-(azepan-1-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588338
4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
5-isocyano-6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 162494526
4-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135434925
6-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-4-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyrimidine-5-carbonitrile
CID 176980517
2-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]-3H-quinazolin-4-one
CID 168553083
3-(chloromethyl)-6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyridin-2-one
CID 21404587

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile (CID 176980246) is 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile is CN1CCN(c2ccc(-c3c(C#N)c(SCc4nn[nH]n4)[nH]c(=O)c3C#N)cc2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is KNBHNZWKZLGWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9OS/c1-28-6-8-29(9-7-28)14-4-2-13(3-5-14)18-15(10-21)19(30)23-20(16(18)11-22)31-12-17-24-26-27-25-17/h2-5H,6-9,12H2,1H3,(H,23,30)(H,24,25,26,27).
What are the key properties of 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile?
4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 433.50 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-6-(2H-tetrazol-5-ylmethylsulfanyl)-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176980246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).