2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide

C22H22N4O2S — CID 11188964

IUPAC2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C22H22N4O2S/c1-14-9-15(2)11-18(10-14)26-21(28)19-5-4-7-24-22(19)29-13-17-6-8-23-20(12-17)25-16(3)27/h4-12H,13H2,1-3H3,(H,26,28)(H,23,25,27)
InChIKeyHCGIGSLNXOXHGJ-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.60
Rot. Bonds6

About 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide

2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide (PubChem CID 11188964) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
PubChem CID11188964
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C22H22N4O2S/c1-14-9-15(2)11-18(10-14)26-21(28)19-5-4-7-24-22(19)29-13-17-6-8-23-20(12-17)25-16(3)27/h4-12H,13H2,1-3H3,(H,26,28)(H,23,25,27)
InChIKeyHCGIGSLNXOXHGJ-UHFFFAOYSA-N
XLogP4.60
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide 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 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide (CID 11188964) is 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide is CC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1.
What is the InChIKey of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The InChIKey is HCGIGSLNXOXHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-9-15(2)11-18(10-14)26-21(28)19-5-4-7-24-22(19)29-13-17-6-8-23-20(12-17)25-16(3)27/h4-12H,13H2,1-3H3,(H,26,28)(H,23,25,27).
What are the key properties of 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 11188964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).