3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile

C24H25N5OS — CID 56639677

IUPAC3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile
SMILESCCc1cnc(N2CCC(Oc3ccn(Cc4cccc(C#N)c4)c(=S)c3)CC2)nc1
InChIInChI=1S/C24H25N5OS/c1-2-18-15-26-24(27-16-18)28-9-6-21(7-10-28)30-22-8-11-29(23(31)13-22)17-20-5-3-4-19(12-20)14-25/h3-5,8,11-13,15-16,21H,2,6-7,9-10,17H2,1H3
InChIKeyWCNMUEKZBUQNKO-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.54
Rot. Bonds6

About 3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile

3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile (PubChem CID 56639677) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile
PubChem CID56639677
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile
SMILESCCc1cnc(N2CCC(Oc3ccn(Cc4cccc(C#N)c4)c(=S)c3)CC2)nc1
InChIInChI=1S/C24H25N5OS/c1-2-18-15-26-24(27-16-18)28-9-6-21(7-10-28)30-22-8-11-29(23(31)13-22)17-20-5-3-4-19(12-20)14-25/h3-5,8,11-13,15-16,21H,2,6-7,9-10,17H2,1H3
InChIKeyWCNMUEKZBUQNKO-UHFFFAOYSA-N
XLogP4.54
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile with MolForge

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Related Compounds

tert-butyl 4-[[1-[(3-cyanophenyl)methyl]-2-sulfanylidene-4-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 56639743
2-[4-[4-(2,6-dimethyl-3-pyridinyl)phenoxy]piperidin-1-yl]-5-ethylpyrimidine
CID 91395356
4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxycyclohexyl]oxypyridine-3-carbonitrile
CID 71491294
3-[1-(6-ethyl-2-pyridin-2-ylpyrimidin-4-yl)piperidin-4-yl]oxybenzonitrile
CID 133294715
N-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-N,2,6-trimethylpyridin-3-amine
CID 91198410
4-[[5-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-pyridinyl]methyl]-N-methylpiperazin-1-amine
CID 143877131
5-ethyl-2-[4-[4-[(4-methylsulfinylpiperazin-1-yl)methyl]phenoxy]piperidin-1-yl]pyrimidine
CID 66874331
3-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]pyridine-2-carbonitrile
CID 139023001
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-6-methylpyrazine
CID 171700905
5-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyphenyl]methyl]-1,3,2-dioxathiane 2,2-dioxide
CID 87429369
3-[(4-ethylpyrazol-1-yl)methyl]benzonitrile
CID 130219655
2-[4-(1,2-dihydropyridin-4-yloxy)piperidin-1-yl]-5-ethylpyrimidine
CID 142711209

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile (CID 56639677) is 3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile is CCc1cnc(N2CCC(Oc3ccn(Cc4cccc(C#N)c4)c(=S)c3)CC2)nc1.
What is the InChIKey of 3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile?
The InChIKey is WCNMUEKZBUQNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-2-18-15-26-24(27-16-18)28-9-6-21(7-10-28)30-22-8-11-29(23(31)13-22)17-20-5-3-4-19(12-20)14-25/h3-5,8,11-13,15-16,21H,2,6-7,9-10,17H2,1H3.
What are the key properties of 3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile?
3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile has a molecular weight of 431.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-2-sulfanylidene-1-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 56639677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).