N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

C30H32N6O2S — CID 46225612

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 46225612) has the molecular formula C30H32N6O2S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
• PubChem CID: 46225612
• Molecular Formula: C30H32N6O2S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.23
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
• SMILES: COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C30H32N6O2S/c1-35-13-15-36(16-14-35)12-5-17-38-27-19-25-23(18-26(27)37-2)29(32-20-31-25)33-22-10-8-21(9-11-22)30-34-24-6-3-4-7-28(24)39-30/h3-4,6-11,18-20H,5,12-17H2,1-2H3,(H,31,32,33)
• InChIKey: OZWMSXPIQVMFDE-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 46225612) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

The InChIKey is OZWMSXPIQVMFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2S/c1-35-13-15-36(16-14-35)12-5-17-38-27-19-25-23(18-26(27)37-2)29(32-20-31-25)33-22-10-8-21(9-11-22)30-34-24-6-3-4-7-28(24)39-30/h3-4,6-11,18-20H,5,12-17H2,1-2H3,(H,31,32,33).

What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?

N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 540.69 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 46225612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).