N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide

C20H19N3OS — CID 10360451

IUPACN-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cccnc2SCc2ccncc2)cc1C
InChIInChI=1S/C20H19N3OS/c1-14-5-6-17(12-15(14)2)23-19(24)18-4-3-9-22-20(18)25-13-16-7-10-21-11-8-16/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyORJUVSDYYBDLEX-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.64
Rot. Bonds5

About N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide

N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide (PubChem CID 10360451) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
PubChem CID10360451
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC NameN-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)c2cccnc2SCc2ccncc2)cc1C
InChIInChI=1S/C20H19N3OS/c1-14-5-6-17(12-15(14)2)23-19(24)18-4-3-9-22-20(18)25-13-16-7-10-21-11-8-16/h3-12H,13H2,1-2H3,(H,23,24)
InChIKeyORJUVSDYYBDLEX-UHFFFAOYSA-N
XLogP4.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide (CID 10360451) is N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide is Cc1ccc(NC(=O)c2cccnc2SCc2ccncc2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is ORJUVSDYYBDLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-14-5-6-17(12-15(14)2)23-19(24)18-4-3-9-22-20(18)25-13-16-7-10-21-11-8-16/h3-12H,13H2,1-2H3,(H,23,24).
What are the key properties of N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 10360451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).