N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

C24H31N3O3S — CID 42974950

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 42974950) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
• PubChem CID: 42974950
• Molecular Formula: C24H31N3O3S
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.21
• IUPAC Name: N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
• SMILES: CC(NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1)C1CC2CCC1C2
• InChI: InChI=1S/C24H31N3O3S/c1-15(20-12-16-8-9-17(20)11-16)25-22(28)14-31-24-26-21-7-3-2-6-19(21)23(29)27(24)13-18-5-4-10-30-18/h2-3,6-7,15-18,20H,4-5,8-14H2,1H3,(H,25,28)
• InChIKey: OMLXNZOYTGZLSL-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (CID 42974950) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is CC(NC(=O)CSc1nc2ccccc2c(=O)n1CC1CCCO1)C1CC2CCC1C2.

What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?

The InChIKey is OMLXNZOYTGZLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-15(20-12-16-8-9-17(20)11-16)25-22(28)14-31-24-26-21-7-3-2-6-19(21)23(29)27(24)13-18-5-4-10-30-18/h2-3,6-7,15-18,20H,4-5,8-14H2,1H3,(H,25,28).

What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 441.60 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42974950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).