2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide

C23H20N6O2S — CID 55566962

About 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide (PubChem CID 55566962) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
• PubChem CID: 55566962
• Molecular Formula: C23H20N6O2S
• Molecular Weight: 444.52 g/mol
• Exact Mass: 444.14
• IUPAC Name: 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
• SMILES: Cc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(-n3cncn3)nc2)cc1
• InChI: InChI=1S/C23H20N6O2S/c1-16-6-8-17(9-7-16)27-22(30)13-32-20-5-3-2-4-19(20)23(31)28-18-10-11-21(25-12-18)29-15-24-14-26-29/h2-12,14-15H,13H2,1H3,(H,27,30)(H,28,31)
• InChIKey: FIUHQCQZAPEAHN-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.52
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide?

The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide (CID 55566962) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide.

What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide?

The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide is Cc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(-n3cncn3)nc2)cc1.

What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide?

The InChIKey is FIUHQCQZAPEAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-16-6-8-17(9-7-16)27-22(30)13-32-20-5-3-2-4-19(20)23(31)28-18-10-11-21(25-12-18)29-15-24-14-26-29/h2-12,14-15H,13H2,1H3,(H,27,30)(H,28,31).

What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide?

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide has a molecular weight of 444.52 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 55566962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).