N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

C31H29N5O5S — CID 4068864

About N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 4068864) has the molecular formula C31H29N5O5S and a molecular weight of 583.67 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• PubChem CID: 4068864
• Molecular Formula: C31H29N5O5S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.19
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• SMILES: CCC(SC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H29N5O5S/c1-2-26(29(38)33-20-12-13-24-25(16-20)41-18-40-24)42-31-35-22-11-7-6-10-21(22)28-34-23(30(39)36(28)31)17-27(37)32-15-14-19-8-4-3-5-9-19/h3-13,16,23,26H,2,14-15,17-18H2,1H3,(H,32,37)(H,33,38)
• InChIKey: KZIARIKOPZFBES-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 4068864) is N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is CCC(SC1=Nc2ccccc2C2=NC(CC(=O)NCCc3ccccc3)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The InChIKey is KZIARIKOPZFBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O5S/c1-2-26(29(38)33-20-12-13-24-25(16-20)41-18-40-24)42-31-35-22-11-7-6-10-21(22)28-34-23(30(39)36(28)31)17-27(37)32-15-14-19-8-4-3-5-9-19/h3-13,16,23,26H,2,14-15,17-18H2,1H3,(H,32,37)(H,33,38).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide has a molecular weight of 583.67 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[3-oxo-2-[2-oxo-2-(2-phenylethylamino)ethyl]-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is sourced from PubChem (CID 4068864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).