ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine

C32H48N4OS — CID 145269032

About ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine

ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine (PubChem CID 145269032) has the molecular formula C32H48N4OS and a molecular weight of 536.83 g/mol. Its IUPAC name is ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine.

Molecular Properties

• Compound Name: ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
• PubChem CID: 145269032
• Molecular Formula: C32H48N4OS
• Molecular Weight: 536.83 g/mol
• Exact Mass: 536.35
• IUPAC Name: ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine
• SMILES: CC.CC.CSCCCc1cn2c(n1)COc1cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c(C)cc1-2
• InChI: InChI=1S/C28H36N4OS.2C2H6/c1-20(2)30-11-13-31(14-12-30)24-9-7-22(8-10-24)25-17-27-26(16-21(25)3)32-18-23(6-5-15-34-4)29-28(32)19-33-27;2*1-2/h7-10,16-18,20H,5-6,11-15,19H2,1-4H3;2*1-2H3
• InChIKey: JBGCOHFEDLOMIM-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.83
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine?

The IUPAC name of ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine (CID 145269032) is ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine.

What is the SMILES notation for ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine?

The canonical SMILES for ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine is CC.CC.CSCCCc1cn2c(n1)COc1cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c(C)cc1-2.

What is the InChIKey of ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine?

The InChIKey is JBGCOHFEDLOMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4OS.2C2H6/c1-20(2)30-11-13-31(14-12-30)24-9-7-22(8-10-24)25-17-27-26(16-21(25)3)32-18-23(6-5-15-34-4)29-28(32)19-33-27;2*1-2/h7-10,16-18,20H,5-6,11-15,19H2,1-4H3;2*1-2H3.

What are the key properties of ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine?

ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine has a molecular weight of 536.83 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;8-methyl-2-(3-methylsulfanylpropyl)-7-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-imidazo[2,1-c][1,4]benzoxazine is sourced from PubChem (CID 145269032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).