2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile

C22H24N6S — CID 24663885

IUPAC2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCc1cc(C)cc(-n2ccn(CN3CCN(c4cc(C#N)ccn4)CC3)c2=S)c1
InChIInChI=1S/C22H24N6S/c1-17-11-18(2)13-20(12-17)28-10-9-27(22(28)29)16-25-5-7-26(8-6-25)21-14-19(15-23)3-4-24-21/h3-4,9-14H,5-8,16H2,1-2H3
InChIKeyVCEPESRTYGETDJ-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.67
Rot. Bonds4

About 2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 24663885) has the molecular formula C22H24N6S and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID24663885
Molecular FormulaC22H24N6S
Molecular Weight404.54 g/mol
Exact Mass404.18
IUPAC Name2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCc1cc(C)cc(-n2ccn(CN3CCN(c4cc(C#N)ccn4)CC3)c2=S)c1
InChIInChI=1S/C22H24N6S/c1-17-11-18(2)13-20(12-17)28-10-9-27(22(28)29)16-25-5-7-26(8-6-25)21-14-19(15-23)3-4-24-21/h3-4,9-14H,5-8,16H2,1-2H3
InChIKeyVCEPESRTYGETDJ-UHFFFAOYSA-N
XLogP3.67
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 24663885) is 2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is Cc1cc(C)cc(-n2ccn(CN3CCN(c4cc(C#N)ccn4)CC3)c2=S)c1.
What is the InChIKey of 2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is VCEPESRTYGETDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S/c1-17-11-18(2)13-20(12-17)28-10-9-27(22(28)29)16-25-5-7-26(8-6-25)21-14-19(15-23)3-4-24-21/h3-4,9-14H,5-8,16H2,1-2H3.
What are the key properties of 2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 404.54 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3,5-dimethylphenyl)-2-sulfanylideneimidazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 24663885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).