N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide

C28H24FN5O4S — CID 163337017

About N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide (PubChem CID 163337017) has the molecular formula C28H24FN5O4S and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide
• PubChem CID: 163337017
• Molecular Formula: C28H24FN5O4S
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.15
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide
• SMILES: COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(=O)C(CC(=O)NCc4ccc(F)cc4)N23)cc1
• InChI: InChI=1S/C28H24FN5O4S/c1-38-20-12-10-19(11-13-20)31-25(36)16-39-28-32-22-5-3-2-4-21(22)26-33-27(37)23(34(26)28)14-24(35)30-15-17-6-8-18(29)9-7-17/h2-13,23H,14-16H2,1H3,(H,30,35)(H,31,36)
• InChIKey: MCHWWAYJSZMNLW-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide (CID 163337017) is N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide is COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(=O)C(CC(=O)NCc4ccc(F)cc4)N23)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide?

The InChIKey is MCHWWAYJSZMNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4S/c1-38-20-12-10-19(11-13-20)31-25(36)16-39-28-32-22-5-3-2-4-21(22)26-33-27(37)23(34(26)28)14-24(35)30-15-17-6-8-18(29)9-7-17/h2-13,23H,14-16H2,1H3,(H,30,35)(H,31,36).

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide?

N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide has a molecular weight of 545.60 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide is sourced from PubChem (CID 163337017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).