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

C21H24FN3O2S2 — CID 41026302

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

N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41026302) has the molecular formula C21H24FN3O2S2 and a molecular weight of 433.57 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 41026302
• Molecular Formula: C21H24FN3O2S2
• Molecular Weight: 433.57 g/mol
• Exact Mass: 433.13
• IUPAC Name: N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1cccc2sc(N(CCCN(C)C)C(=O)CSc3ccc(F)cc3)nc12
• InChI: InChI=1S/C21H24FN3O2S2/c1-24(2)12-5-13-25(19(26)14-28-16-10-8-15(22)9-11-16)21-23-20-17(27-3)6-4-7-18(20)29-21/h4,6-11H,5,12-14H2,1-3H3
• InChIKey: HHBUXWMKKSRMEE-UHFFFAOYSA-N
• XLogP: 4.52
• 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	433.57
LogP ≤ 5	4.52
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-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 41026302) is N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1cccc2sc(N(CCCN(C)C)C(=O)CSc3ccc(F)cc3)nc12.

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

The InChIKey is HHBUXWMKKSRMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S2/c1-24(2)12-5-13-25(19(26)14-28-16-10-8-15(22)9-11-16)21-23-20-17(27-3)6-4-7-18(20)29-21/h4,6-11H,5,12-14H2,1-3H3.

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

N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 433.57 g/mol, XLogP of 4.52, 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-fluorophenyl)sulfanyl-N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41026302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).