N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide

C26H31N3O5S — CID 24593536

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 24593536) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
• PubChem CID: 24593536
• Molecular Formula: C26H31N3O5S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.20
• IUPAC Name: N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
• SMILES: CC(C)OCCCn1c(SCC(=O)NCCc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
• InChI: InChI=1S/C26H31N3O5S/c1-18(2)32-13-5-12-29-25(31)20-6-3-4-7-21(20)28-26(29)35-17-24(30)27-11-10-19-8-9-22-23(16-19)34-15-14-33-22/h3-4,6-9,16,18H,5,10-15,17H2,1-2H3,(H,27,30)
• InChIKey: LQJJJFIWMCWVJC-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide (CID 24593536) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide is CC(C)OCCCn1c(SCC(=O)NCCc2ccc3c(c2)OCCO3)nc2ccccc2c1=O.

What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?

The InChIKey is LQJJJFIWMCWVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-18(2)32-13-5-12-29-25(31)20-6-3-4-7-21(20)28-26(29)35-17-24(30)27-11-10-19-8-9-22-23(16-19)34-15-14-33-22/h3-4,6-9,16,18H,5,10-15,17H2,1-2H3,(H,27,30).

What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide?

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 497.62 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 24593536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).