2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C22H24N4O3S — CID 2563112

About 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 2563112) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 2563112
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• SMILES: Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)no1
• InChI: InChI=1S/C22H24N4O3S/c1-15-13-19(25-29-15)24-20(27)14-30-22-23-18-10-6-5-9-17(18)21(28)26(22)12-11-16-7-3-2-4-8-16/h5-7,9-10,13H,2-4,8,11-12,14H2,1H3,(H,24,25,27)
• InChIKey: ASMHRISCRRKIBU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

The IUPAC name of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 2563112) is 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

What is the SMILES notation for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

The canonical SMILES for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)no1.

What is the InChIKey of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

The InChIKey is ASMHRISCRRKIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-13-19(25-29-15)24-20(27)14-30-22-23-18-10-6-5-9-17(18)21(28)26(22)12-11-16-7-3-2-4-8-16/h5-7,9-10,13H,2-4,8,11-12,14H2,1H3,(H,24,25,27).

What are the key properties of 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?

2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 424.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 2563112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).