N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine

C29H33N7O2S — CID 171089015

About N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine

N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171089015) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
• PubChem CID: 171089015
• Molecular Formula: C29H33N7O2S
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.24
• IUPAC Name: N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
• SMILES: C/N=C/C(=CN)c1cc(OC2CCN(C3CCOCC3)CC2)c2c(Nc3ccc4ncsc4c3)ncnc2c1
• InChI: InChI=1S/C29H33N7O2S/c1-31-16-20(15-30)19-12-25-28(29(33-17-32-25)35-21-2-3-24-27(14-21)39-18-34-24)26(13-19)38-23-4-8-36(9-5-23)22-6-10-37-11-7-22/h2-3,12-18,22-23H,4-11,30H2,1H3,(H,32,33,35)/b20-15?,31-16+
• InChIKey: VIXHVUCDXKWMRK-QZFNZLCGSA-N
• XLogP: 5.01
• TPSA: 110.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?

The IUPAC name of N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine (CID 171089015) is N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine.

What is the SMILES notation for N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?

The canonical SMILES for N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine is C/N=C/C(=CN)c1cc(OC2CCN(C3CCOCC3)CC2)c2c(Nc3ccc4ncsc4c3)ncnc2c1.

What is the InChIKey of N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?

The InChIKey is VIXHVUCDXKWMRK-QZFNZLCGSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-31-16-20(15-30)19-12-25-28(29(33-17-32-25)35-21-2-3-24-27(14-21)39-18-34-24)26(13-19)38-23-4-8-36(9-5-23)22-6-10-37-11-7-22/h2-3,12-18,22-23H,4-11,30H2,1H3,(H,32,33,35)/b20-15?,31-16+.

What are the key properties of N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine?

N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 543.70 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-5-[1-(oxan-4-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171089015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).