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

C28H22FN5O5S — CID 15990517

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (PubChem CID 15990517) has the molecular formula C28H22FN5O5S and a molecular weight of 559.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• PubChem CID: 15990517
• Molecular Formula: C28H22FN5O5S
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.13
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide
• SMILES: O=C(CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3F)N2C1=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H22FN5O5S/c29-18-6-2-4-8-20(18)31-25(36)14-40-28-33-19-7-3-1-5-17(19)26-32-21(27(37)34(26)28)12-24(35)30-13-16-9-10-22-23(11-16)39-15-38-22/h1-11,21H,12-15H2,(H,30,35)(H,31,36)
• InChIKey: JDJHTTGALJFDQB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide (CID 15990517) is N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is O=C(CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3F)N2C1=O)NCc1ccc2c(c1)OCO2.

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

The InChIKey is JDJHTTGALJFDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O5S/c29-18-6-2-4-8-20(18)31-25(36)14-40-28-33-19-7-3-1-5-17(19)26-32-21(27(37)34(26)28)12-24(35)30-13-16-9-10-22-23(11-16)39-15-38-22/h1-11,21H,12-15H2,(H,30,35)(H,31,36).

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide has a molecular weight of 559.58 g/mol, XLogP of 3.59, 7 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-ylmethyl)-2-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]acetamide is sourced from PubChem (CID 15990517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).