3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile

C23H27N5O2S — CID 60517527

IUPAC3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESCC1CC(C)CN(c2nnc(SCCOc3cccc(C#N)c3)n2Cc2ccco2)C1
InChIInChI=1S/C23H27N5O2S/c1-17-11-18(2)15-27(14-17)22-25-26-23(28(22)16-21-7-4-8-29-21)31-10-9-30-20-6-3-5-19(12-20)13-24/h3-8,12,17-18H,9-11,14-16H2,1-2H3
InChIKeyDTGUDHLZQASYEV-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.44
Rot. Bonds8

About 3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile

3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (PubChem CID 60517527) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
PubChem CID60517527
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile
SMILESCC1CC(C)CN(c2nnc(SCCOc3cccc(C#N)c3)n2Cc2ccco2)C1
InChIInChI=1S/C23H27N5O2S/c1-17-11-18(2)15-27(14-17)22-25-26-23(28(22)16-21-7-4-8-29-21)31-10-9-30-20-6-3-5-19(12-20)13-24/h3-8,12,17-18H,9-11,14-16H2,1-2H3
InChIKeyDTGUDHLZQASYEV-UHFFFAOYSA-N
XLogP4.44
TPSA80.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile 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 3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile (CID 60517527) is 3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is CC1CC(C)CN(c2nnc(SCCOc3cccc(C#N)c3)n2Cc2ccco2)C1.
What is the InChIKey of 3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
The InChIKey is DTGUDHLZQASYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-17-11-18(2)15-27(14-17)22-25-26-23(28(22)16-21-7-4-8-29-21)31-10-9-30-20-6-3-5-19(12-20)13-24/h3-8,12,17-18H,9-11,14-16H2,1-2H3.
What are the key properties of 3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile?
3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile has a molecular weight of 437.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 60517527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).