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

C31H29N5O6S — CID 156610932

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

2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide (PubChem CID 156610932) has the molecular formula C31H29N5O6S and a molecular weight of 599.67 g/mol. Its IUPAC name is 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide
• PubChem CID: 156610932
• Molecular Formula: C31H29N5O6S
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.18
• IUPAC Name: 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide
• SMILES: CCC(SC1=Nc2ccccc2C2=NC(=O)C(CC(=O)NCc3ccc4c(c3)OCO4)N12)C(=O)Nc1cccc(OC)c1
• InChI: InChI=1S/C31H29N5O6S/c1-3-26(30(39)33-19-7-6-8-20(14-19)40-2)43-31-34-22-10-5-4-9-21(22)28-35-29(38)23(36(28)31)15-27(37)32-16-18-11-12-24-25(13-18)42-17-41-24/h4-14,23,26H,3,15-17H2,1-2H3,(H,32,37)(H,33,39)
• InChIKey: JDJTZWVIBXDALB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide (CID 156610932) is 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide.

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

The canonical SMILES for 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide is CCC(SC1=Nc2ccccc2C2=NC(=O)C(CC(=O)NCc3ccc4c(c3)OCO4)N12)C(=O)Nc1cccc(OC)c1.

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

The InChIKey is JDJTZWVIBXDALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O6S/c1-3-26(30(39)33-19-7-6-8-20(14-19)40-2)43-31-34-22-10-5-4-9-21(22)28-35-29(38)23(36(28)31)15-27(37)32-16-18-11-12-24-25(13-18)42-17-41-24/h4-14,23,26H,3,15-17H2,1-2H3,(H,32,37)(H,33,39).

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

2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide has a molecular weight of 599.67 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide is sourced from PubChem (CID 156610932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).