N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

C21H29N5O3S — CID 43965178

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 43965178) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
• PubChem CID: 43965178
• Molecular Formula: C21H29N5O3S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.20
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
• SMILES: COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)Cn3nc(C)cc3C)nc12
• InChI: InChI=1S/C21H29N5O3S/c1-14-12-15(2)26(23-14)13-18(27)25(11-7-10-24(3)4)21-22-19-16(28-5)8-9-17(29-6)20(19)30-21/h8-9,12H,7,10-11,13H2,1-6H3
• InChIKey: LXRKVNDBCCJFBQ-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 43965178) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)Cn3nc(C)cc3C)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?

The InChIKey is LXRKVNDBCCJFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-14-12-15(2)26(23-14)13-18(27)25(11-7-10-24(3)4)21-22-19-16(28-5)8-9-17(29-6)20(19)30-21/h8-9,12H,7,10-11,13H2,1-6H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 431.56 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 43965178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).