4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide

C21H22N4O2S — CID 7512601

About 4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide

4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 7512601) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 7512601
• Molecular Formula: C21H22N4O2S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.15
• IUPAC Name: 4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
• SMILES: COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(C#N)cc3)nc2c1
• InChI: InChI=1S/C21H22N4O2S/c1-24(2)11-4-12-25(20(26)16-7-5-15(14-22)6-8-16)21-23-18-13-17(27-3)9-10-19(18)28-21/h5-10,13H,4,11-12H2,1-3H3
• InChIKey: XXVGXQOVMICZHP-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 69.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide (CID 7512601) is 4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide is COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(C#N)cc3)nc2c1.

What is the InChIKey of 4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is XXVGXQOVMICZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-24(2)11-4-12-25(20(26)16-7-5-15(14-22)6-8-16)21-23-18-13-17(27-3)9-10-19(18)28-21/h5-10,13H,4,11-12H2,1-3H3.

What are the key properties of 4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide?

4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 394.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 7512601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).