3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

C22H20N6O2S — CID 121407785

About 3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide

3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 121407785) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 121407785
• Molecular Formula: C22H20N6O2S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.14
• IUPAC Name: 3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide
• SMILES: COc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1CN(C)c1ccccn1
• InChI: InChI=1S/C22H20N6O2S/c1-28(19-5-3-4-10-24-19)14-17-7-6-16(13-18(17)30-2)20(29)25-22-27-26-21(31-22)15-8-11-23-12-9-15/h3-13H,14H2,1-2H3,(H,25,27,29)
• InChIKey: FVJZWALUYRLLGS-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 121407785) is 3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide.

What is the SMILES notation for 3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?

The canonical SMILES for 3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is COc1cc(C(=O)Nc2nnc(-c3ccncc3)s2)ccc1CN(C)c1ccccn1.

What is the InChIKey of 3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is FVJZWALUYRLLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-28(19-5-3-4-10-24-19)14-17-7-6-16(13-18(17)30-2)20(29)25-22-27-26-21(31-22)15-8-11-23-12-9-15/h3-13H,14H2,1-2H3,(H,25,27,29).

What are the key properties of 3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide?

3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 432.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[methyl(pyridin-2-yl)amino]methyl]-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 121407785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).