3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide

C24H16F3N5O2S — CID 139541311

About 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide

3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide (PubChem CID 139541311) has the molecular formula C24H16F3N5O2S and a molecular weight of 495.49 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
• PubChem CID: 139541311
• Molecular Formula: C24H16F3N5O2S
• Molecular Weight: 495.49 g/mol
• Exact Mass: 495.10
• IUPAC Name: 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1-c1ccc2nc(N)ncc2c1
• InChI: InChI=1S/C24H16F3N5O2S/c1-12-2-3-14(9-17(12)13-4-6-18-15(8-13)11-29-22(28)30-18)21(33)32-23-31-19-7-5-16(10-20(19)35-23)34-24(25,26)27/h2-11H,1H3,(H2,28,29,30)(H,31,32,33)
• InChIKey: DHPDKRWVWVNXQJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 103.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.49
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?

The IUPAC name of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide (CID 139541311) is 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide.

What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?

The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)cc1-c1ccc2nc(N)ncc2c1.

What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?

The InChIKey is DHPDKRWVWVNXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O2S/c1-12-2-3-14(9-17(12)13-4-6-18-15(8-13)11-29-22(28)30-18)21(33)32-23-31-19-7-5-16(10-20(19)35-23)34-24(25,26)27/h2-11H,1H3,(H2,28,29,30)(H,31,32,33).

What are the key properties of 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide?

3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 495.49 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminoquinazolin-6-yl)-4-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 139541311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).