N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide

C28H26FN3O4S — CID 42744054

About N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide (PubChem CID 42744054) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
• PubChem CID: 42744054
• Molecular Formula: C28H26FN3O4S
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
• SMILES: O=C(CCCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H26FN3O4S/c29-20-10-12-21(13-11-20)32-27(34)22-6-3-4-7-23(22)31-28(32)37-15-5-1-2-8-26(33)30-17-19-9-14-24-25(16-19)36-18-35-24/h3-4,6-7,9-14,16H,1-2,5,8,15,17-18H2,(H,30,33)
• InChIKey: IQFVZAUBLXJRJI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide (CID 42744054) is N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide is O=C(CCCCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide?

The InChIKey is IQFVZAUBLXJRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c29-20-10-12-21(13-11-20)32-27(34)22-6-3-4-7-23(22)31-28(32)37-15-5-1-2-8-26(33)30-17-19-9-14-24-25(16-19)36-18-35-24/h3-4,6-7,9-14,16H,1-2,5,8,15,17-18H2,(H,30,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide?

N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide has a molecular weight of 519.60 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide is sourced from PubChem (CID 42744054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).