2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide

C22H21N5O2S — CID 56504250

About 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide

2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 56504250) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide
• PubChem CID: 56504250
• Molecular Formula: C22H21N5O2S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.14
• IUPAC Name: 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide
• SMILES: Cc1ccc(CNC(=O)c2ccccc2NCc2cc(=O)n3nc(C)sc3n2)cc1
• InChI: InChI=1S/C22H21N5O2S/c1-14-7-9-16(10-8-14)12-24-21(29)18-5-3-4-6-19(18)23-13-17-11-20(28)27-22(25-17)30-15(2)26-27/h3-11,23H,12-13H2,1-2H3,(H,24,29)
• InChIKey: KKFZGNQNTYTBSI-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide?

The IUPAC name of 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide (CID 56504250) is 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide.

What is the SMILES notation for 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide?

The canonical SMILES for 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccccc2NCc2cc(=O)n3nc(C)sc3n2)cc1.

What is the InChIKey of 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide?

The InChIKey is KKFZGNQNTYTBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14-7-9-16(10-8-14)12-24-21(29)18-5-3-4-6-19(18)23-13-17-11-20(28)27-22(25-17)30-15(2)26-27/h3-11,23H,12-13H2,1-2H3,(H,24,29).

What are the key properties of 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide?

2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 419.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 56504250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).