N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide

C32H33N5O5S — CID 156610999

About N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide

N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (PubChem CID 156610999) has the molecular formula C32H33N5O5S and a molecular weight of 599.71 g/mol. Its IUPAC name is N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• PubChem CID: 156610999
• Molecular Formula: C32H33N5O5S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.22
• IUPAC Name: N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide
• SMILES: COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(=O)C(CCC(=O)NCc4ccccc4)N23)cc1OC
• InChI: InChI=1S/C32H33N5O5S/c1-41-26-14-12-21(18-27(26)42-2)16-17-33-29(39)20-43-32-35-24-11-7-6-10-23(24)30-36-31(40)25(37(30)32)13-15-28(38)34-19-22-8-4-3-5-9-22/h3-12,14,18,25H,13,15-17,19-20H2,1-2H3,(H,33,39)(H,34,38)
• InChIKey: FLTNHGSRQGRGID-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The IUPAC name of N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide (CID 156610999) is N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide.

What is the SMILES notation for N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The canonical SMILES for N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(=O)C(CCC(=O)NCc4ccccc4)N23)cc1OC.

What is the InChIKey of N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

The InChIKey is FLTNHGSRQGRGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O5S/c1-41-26-14-12-21(18-27(26)42-2)16-17-33-29(39)20-43-32-35-24-11-7-6-10-23(24)30-36-31(40)25(37(30)32)13-15-28(38)34-19-22-8-4-3-5-9-22/h3-12,14,18,25H,13,15-17,19-20H2,1-2H3,(H,33,39)(H,34,38).

What are the key properties of N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide?

N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide has a molecular weight of 599.71 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[5-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]propanamide is sourced from PubChem (CID 156610999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).