N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

C30H28N4O4S — CID 5159914

About N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (PubChem CID 5159914) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• PubChem CID: 5159914
• Molecular Formula: C30H28N4O4S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide
• SMILES: Cc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)c(C)c1
• InChI: InChI=1S/C30H28N4O4S/c1-18-7-9-21(19(2)13-18)16-39-30-33-23-6-4-3-5-22(23)28-32-24(29(36)34(28)30)10-12-27(35)31-15-20-8-11-25-26(14-20)38-17-37-25/h3-9,11,13-14,24H,10,12,15-17H2,1-2H3,(H,31,35)
• InChIKey: WASOGQCNKJETTK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide (CID 5159914) is N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is Cc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccc5c(c4)OCO5)C(=O)N23)c(C)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

The InChIKey is WASOGQCNKJETTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-18-7-9-21(19(2)13-18)16-39-30-33-23-6-4-3-5-22(23)28-32-24(29(36)34(28)30)10-12-27(35)31-15-20-8-11-25-26(14-20)38-17-37-25/h3-9,11,13-14,24H,10,12,15-17H2,1-2H3,(H,31,35).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide has a molecular weight of 540.65 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[5-[(2,4-dimethylphenyl)methylsulfanyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]propanamide is sourced from PubChem (CID 5159914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).