4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile

C30H24N4O3S — CID 3130341

IUPAC4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3nnc(-c4ccccc4)o3)c2C#N)cc1OC
InChIInChI=1S/C30H24N4O3S/c1-19-9-11-20(12-10-19)25-16-23(22-13-14-26(35-2)27(15-22)36-3)24(17-31)30(32-25)38-18-28-33-34-29(37-28)21-7-5-4-6-8-21/h4-16H,18H2,1-3H3
InChIKeyIOJYLKXAYVIVMR-UHFFFAOYSA-N
MW520.61 g/mol
LogP6.96
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile

4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 3130341) has the molecular formula C30H24N4O3S and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID3130341
Molecular FormulaC30H24N4O3S
Molecular Weight520.61 g/mol
Exact Mass520.16
IUPAC Name4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3nnc(-c4ccccc4)o3)c2C#N)cc1OC
InChIInChI=1S/C30H24N4O3S/c1-19-9-11-20(12-10-19)25-16-23(22-13-14-26(35-2)27(15-22)36-3)24(17-31)30(32-25)38-18-28-33-34-29(37-28)21-7-5-4-6-8-21/h4-16H,18H2,1-3H3
InChIKeyIOJYLKXAYVIVMR-UHFFFAOYSA-N
XLogP6.96
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

Analyze 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-Methoxy-phenyl)-2-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-6-p-tolyl-nicotinonitrile
CID 3131327
5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-6-({2-[(2-methylphenyl)amino]-2-oxoethyl}sulfanyl)-N-phenylpyridine-3-carboxamide
CID 1589775
5-cyano-4-(3,4-dimethoxyphenyl)-6-((2-((4-ethylphenyl)amino)-2-oxoethyl)thio)-2-methyl-N-phenylnicotinamide
CID 1603514
4,6-Diphenyl-2-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-nicotinonitrile
CID 3120414
6-[4-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-3-carbonitrile
CID 122194761
5-[4-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]pyridine-2-carbonitrile
CID 122194764
2-{[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile
CID 684484
6-((2-amino-2-oxoethyl)thio)-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-N-phenylnicotinamide
CID 1927227
2-{[4-(4-Fluorophenyl)-4-oxobutyl]sulfanyl}-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 5235040
6-(Methyloxy)-2-{[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]sulfanyl}quinoline-3-carbonitrile
CID 1123938
2-{[2-(3,4-Dimethoxyphenyl)-2-oxoethyl]sulfanyl}-6-(thiophen-2-yl)pyridine-3-carbonitrile
CID 1215594
Methyl 4-({[6-(1,3-benzodioxol-5-yl)-3-cyanopyridin-2-yl]sulfanyl}methyl)benzoate
CID 16456225

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 3130341) is 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3nnc(-c4ccccc4)o3)c2C#N)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is IOJYLKXAYVIVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3S/c1-19-9-11-20(12-10-19)25-16-23(22-13-14-26(35-2)27(15-22)36-3)24(17-31)30(32-25)38-18-28-33-34-29(37-28)21-7-5-4-6-8-21/h4-16H,18H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile?
4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 520.61 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3130341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).