N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide

C22H27N3O2S2 — CID 41320329

About N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide

N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41320329) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 41320329
• Molecular Formula: C22H27N3O2S2
• Molecular Weight: 429.61 g/mol
• Exact Mass: 429.15
• IUPAC Name: N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1ccc(SCC(=O)N(CCCN(C)C)c2nc3c(C)cccc3s2)cc1
• InChI: InChI=1S/C22H27N3O2S2/c1-16-7-5-8-19-21(16)23-22(29-19)25(14-6-13-24(2)3)20(26)15-28-18-11-9-17(27-4)10-12-18/h5,7-12H,6,13-15H2,1-4H3
• InChIKey: KIBHGMZHYWOOJO-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide (CID 41320329) is N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide is COc1ccc(SCC(=O)N(CCCN(C)C)c2nc3c(C)cccc3s2)cc1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is KIBHGMZHYWOOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-16-7-5-8-19-21(16)23-22(29-19)25(14-6-13-24(2)3)20(26)15-28-18-11-9-17(27-4)10-12-18/h5,7-12H,6,13-15H2,1-4H3.

What are the key properties of N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide?

N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 429.61 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41320329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).