2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide

C21H19ClN4O3S — CID 135962394

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide (PubChem CID 135962394) has the molecular formula C21H19ClN4O3S and a molecular weight of 442.93 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide
• PubChem CID: 135962394
• Molecular Formula: C21H19ClN4O3S
• Molecular Weight: 442.93 g/mol
• Exact Mass: 442.09
• IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide
• SMILES: CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CSc1nc2ccccc2o1
• InChI: InChI=1S/C21H19ClN4O3S/c1-2-9-26(11-18-23-16-10-13(22)7-8-14(16)20(28)25-18)19(27)12-30-21-24-15-5-3-4-6-17(15)29-21/h3-8,10H,2,9,11-12H2,1H3,(H,23,25,28)
• InChIKey: PCQBBTSPENEBSI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.93
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide?

The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide (CID 135962394) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide.

What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide?

The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CSc1nc2ccccc2o1.

What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide?

The InChIKey is PCQBBTSPENEBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S/c1-2-9-26(11-18-23-16-10-13(22)7-8-14(16)20(28)25-18)19(27)12-30-21-24-15-5-3-4-6-17(15)29-21/h3-8,10H,2,9,11-12H2,1H3,(H,23,25,28).

What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide?

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide has a molecular weight of 442.93 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide is sourced from PubChem (CID 135962394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).