5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile

C20H19N3OS — CID 71682939

IUPAC5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
SMILESCOc1ccc(CN(Cc2cccnc2)Cc2ccc(C#N)s2)cc1
InChIInChI=1S/C20H19N3OS/c1-24-18-6-4-16(5-7-18)13-23(14-17-3-2-10-22-12-17)15-20-9-8-19(11-21)25-20/h2-10,12H,13-15H2,1H3
InChIKeyCXIVQKSVSIGZOL-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.23
Rot. Bonds7

About 5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile

5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile (PubChem CID 71682939) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
PubChem CID71682939
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
SMILESCOc1ccc(CN(Cc2cccnc2)Cc2ccc(C#N)s2)cc1
InChIInChI=1S/C20H19N3OS/c1-24-18-6-4-16(5-7-18)13-23(14-17-3-2-10-22-12-17)15-20-9-8-19(11-21)25-20/h2-10,12H,13-15H2,1H3
InChIKeyCXIVQKSVSIGZOL-UHFFFAOYSA-N
XLogP4.23
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile 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 5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile (CID 71682939) is 5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile is COc1ccc(CN(Cc2cccnc2)Cc2ccc(C#N)s2)cc1.
What is the InChIKey of 5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
The InChIKey is CXIVQKSVSIGZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-24-18-6-4-16(5-7-18)13-23(14-17-3-2-10-22-12-17)15-20-9-8-19(11-21)25-20/h2-10,12H,13-15H2,1H3.
What are the key properties of 5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile has a molecular weight of 349.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 71682939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).