N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide

C31H29N5O5S — CID 156610928

About N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide (PubChem CID 156610928) has the molecular formula C31H29N5O5S and a molecular weight of 583.67 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide
• PubChem CID: 156610928
• Molecular Formula: C31H29N5O5S
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide
• SMILES: CCN(Cc1ccccc1)C(=O)CSC1=Nc2ccccc2C2=NC(=O)C(CC(=O)NCc3ccc4c(c3)OCO4)N12
• InChI: InChI=1S/C31H29N5O5S/c1-2-35(17-20-8-4-3-5-9-20)28(38)18-42-31-33-23-11-7-6-10-22(23)29-34-30(39)24(36(29)31)15-27(37)32-16-21-12-13-25-26(14-21)41-19-40-25/h3-14,24H,2,15-19H2,1H3,(H,32,37)
• InChIKey: JADBVZDAEYZXRW-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• 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	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide (CID 156610928) is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide is CCN(Cc1ccccc1)C(=O)CSC1=Nc2ccccc2C2=NC(=O)C(CC(=O)NCc3ccc4c(c3)OCO4)N12.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide?

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

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide has a molecular weight of 583.67 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-2-oxo-3H-imidazo[1,2-c]quinazolin-3-yl]acetamide is sourced from PubChem (CID 156610928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).