N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide

C28H23FN4O4S — CID 163335837

About N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (PubChem CID 163335837) has the molecular formula C28H23FN4O4S and a molecular weight of 530.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• PubChem CID: 163335837
• Molecular Formula: C28H23FN4O4S
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• SMILES: O=C(CCC1C(=O)N=C2c3ccccc3N=C(SCc3ccccc3F)N21)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H23FN4O4S/c29-20-7-3-1-5-18(20)15-38-28-31-21-8-4-2-6-19(21)26-32-27(35)22(33(26)28)10-12-25(34)30-14-17-9-11-23-24(13-17)37-16-36-23/h1-9,11,13,22H,10,12,14-16H2,(H,30,34)
• InChIKey: QQBUPINYOMEXAR-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (CID 163335837) is N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is O=C(CCC1C(=O)N=C2c3ccccc3N=C(SCc3ccccc3F)N21)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The InChIKey is QQBUPINYOMEXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O4S/c29-20-7-3-1-5-18(20)15-38-28-31-21-8-4-2-6-19(21)26-32-27(35)22(33(26)28)10-12-25(34)30-14-17-9-11-23-24(13-17)37-16-36-23/h1-9,11,13,22H,10,12,14-16H2,(H,30,34).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide has a molecular weight of 530.58 g/mol, XLogP of 4.54, 7 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)-3-[5-[(2-fluorophenyl)methylsulfanyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is sourced from PubChem (CID 163335837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).