N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

C30H26FN5O5S — CID 163337177

About N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide

N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 163337177) has the molecular formula C30H26FN5O5S and a molecular weight of 587.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• PubChem CID: 163337177
• Molecular Formula: C30H26FN5O5S
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.16
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• SMILES: CCC(SC1=Nc2ccccc2C2=NC(=O)C(CC(=O)NCc3ccc(F)cc3)N12)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H26FN5O5S/c1-2-25(29(39)33-19-11-12-23-24(13-19)41-16-40-23)42-30-34-21-6-4-3-5-20(21)27-35-28(38)22(36(27)30)14-26(37)32-15-17-7-9-18(31)10-8-17/h3-13,22,25H,2,14-16H2,1H3,(H,32,37)(H,33,39)
• InChIKey: BWDYIAOJRDUBJO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	4.37
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-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 163337177) is N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is CCC(SC1=Nc2ccccc2C2=NC(=O)C(CC(=O)NCc3ccc(F)cc3)N12)C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

The InChIKey is BWDYIAOJRDUBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O5S/c1-2-25(29(39)33-19-11-12-23-24(13-19)41-16-40-23)42-30-34-21-6-4-3-5-20(21)27-35-28(38)22(36(27)30)14-26(37)32-15-17-7-9-18(31)10-8-17/h3-13,22,25H,2,14-16H2,1H3,(H,32,37)(H,33,39).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide?

N-(1,3-benzodioxol-5-yl)-2-[[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide has a molecular weight of 587.63 g/mol, XLogP of 4.37, 8 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-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-3H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is sourced from PubChem (CID 163337177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).