2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide

C23H23N5O3S — CID 52582273

About 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide

2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide (PubChem CID 52582273) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
• PubChem CID: 52582273
• Molecular Formula: C23H23N5O3S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)Nc3nnc(C(C)C)o3)nc3ccccc3c2=O)c(C)c1
• InChI: InChI=1S/C23H23N5O3S/c1-13(2)20-26-27-22(31-20)25-19(29)12-32-23-24-17-8-6-5-7-16(17)21(30)28(23)18-10-9-14(3)11-15(18)4/h5-11,13H,12H2,1-4H3,(H,25,27,29)
• InChIKey: DVVDUQKKZJMWPL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 102.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide?

The IUPAC name of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide (CID 52582273) is 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide?

The canonical SMILES for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3nnc(C(C)C)o3)nc3ccccc3c2=O)c(C)c1.

What is the InChIKey of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide?

The InChIKey is DVVDUQKKZJMWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-13(2)20-26-27-22(31-20)25-19(29)12-32-23-24-17-8-6-5-7-16(17)21(30)28(23)18-10-9-14(3)11-15(18)4/h5-11,13H,12H2,1-4H3,(H,25,27,29).

What are the key properties of 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide?

2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide has a molecular weight of 449.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)acetamide is sourced from PubChem (CID 52582273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).