6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine

C29H27N5O2S — CID 58139956

About 6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine

6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine (PubChem CID 58139956) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine
• PubChem CID: 58139956
• Molecular Formula: C29H27N5O2S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.19
• IUPAC Name: 6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine
• SMILES: Cc1nc2cc(Oc3ccc(Nc4ncnc5ccc(/N=C6/CC(C)(C)CO6)cc45)cc3C)ccc2s1
• InChI: InChI=1S/C29H27N5O2S/c1-17-11-19(6-9-25(17)36-21-7-10-26-24(13-21)32-18(2)37-26)34-28-22-12-20(5-8-23(22)30-16-31-28)33-27-14-29(3,4)15-35-27/h5-13,16H,14-15H2,1-4H3,(H,30,31,34)/b33-27-
• InChIKey: GPQXUNPYCLXXAK-KGGMANCPSA-N
• XLogP: 7.87
• TPSA: 81.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine?

The IUPAC name of 6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine (CID 58139956) is 6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine.

What is the SMILES notation for 6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine?

The canonical SMILES for 6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine is Cc1nc2cc(Oc3ccc(Nc4ncnc5ccc(/N=C6/CC(C)(C)CO6)cc45)cc3C)ccc2s1.

What is the InChIKey of 6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine?

The InChIKey is GPQXUNPYCLXXAK-KGGMANCPSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-17-11-19(6-9-25(17)36-21-7-10-26-24(13-21)32-18(2)37-26)34-28-22-12-20(5-8-23(22)30-16-31-28)33-27-14-29(3,4)15-35-27/h5-13,16H,14-15H2,1-4H3,(H,30,31,34)/b33-27-.

What are the key properties of 6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine?

6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine has a molecular weight of 509.64 g/mol, XLogP of 7.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4,4-dimethyloxolan-2-ylidene)amino]-N-[3-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]phenyl]quinazolin-4-amine is sourced from PubChem (CID 58139956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).