3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide

C22H16N6O2S — CID 50762078

About 3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide

3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 50762078) has the molecular formula C22H16N6O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 50762078
• Molecular Formula: C22H16N6O2S
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.11
• IUPAC Name: 3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: O=C(NCc1ccccn1)c1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1
• InChI: InChI=1S/C22H16N6O2S/c29-19(24-13-16-7-3-4-11-23-16)14-6-5-8-15(12-14)25-21-27-28-20(30)17-9-1-2-10-18(17)26-22(28)31-21/h1-12H,13H2,(H,24,29)(H,25,27)
• InChIKey: VBTWLVISDRYFPJ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.48
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide (CID 50762078) is 3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide is O=C(NCc1ccccn1)c1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1.

What is the InChIKey of 3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is VBTWLVISDRYFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2S/c29-19(24-13-16-7-3-4-11-23-16)14-6-5-8-15(12-14)25-21-27-28-20(30)17-9-1-2-10-18(17)26-22(28)31-21/h1-12H,13H2,(H,24,29)(H,25,27).

What are the key properties of 3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide?

3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 428.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-oxo-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)amino]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 50762078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).