2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide

C22H22N2O2S — CID 4840415

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H22N2O2S/c1-15-6-11-19(13-16(15)2)27-22-20(5-4-12-23-22)21(25)24-14-17-7-9-18(26-3)10-8-17/h4-13H,14H2,1-3H3,(H,24,25)
InChIKeyIVTWGNKMFHXRAL-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.79
Rot. Bonds6

About 2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide

2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 4840415) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
PubChem CID4840415
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H22N2O2S/c1-15-6-11-19(13-16(15)2)27-22-20(5-4-12-23-22)21(25)24-14-17-7-9-18(26-3)10-8-17/h4-13H,14H2,1-3H3,(H,24,25)
InChIKeyIVTWGNKMFHXRAL-UHFFFAOYSA-N
XLogP4.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide (CID 4840415) is 2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide is COc1ccc(CNC(=O)c2cccnc2Sc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is IVTWGNKMFHXRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15-6-11-19(13-16(15)2)27-22-20(5-4-12-23-22)21(25)24-14-17-7-9-18(26-3)10-8-17/h4-13H,14H2,1-3H3,(H,24,25).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 4840415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).