N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide

C21H23ClFN3O3S — CID 43964570

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide (PubChem CID 43964570) has the molecular formula C21H23ClFN3O3S and a molecular weight of 451.95 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide
• PubChem CID: 43964570
• Molecular Formula: C21H23ClFN3O3S
• Molecular Weight: 451.95 g/mol
• Exact Mass: 451.11
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide
• SMILES: COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)COc3ccccc3F)nc12
• InChI: InChI=1S/C21H23ClFN3O3S/c1-25(2)11-6-12-26(18(27)13-29-16-8-5-4-7-15(16)23)21-24-19-17(28-3)10-9-14(22)20(19)30-21/h4-5,7-10H,6,11-13H2,1-3H3
• InChIKey: DTTMXIQXEAFUEB-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.95
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide (CID 43964570) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide.

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

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide is COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)COc3ccccc3F)nc12.

What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide?

The InChIKey is DTTMXIQXEAFUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O3S/c1-25(2)11-6-12-26(18(27)13-29-16-8-5-4-7-15(16)23)21-24-19-17(28-3)10-9-14(22)20(19)30-21/h4-5,7-10H,6,11-13H2,1-3H3.

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide has a molecular weight of 451.95 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide is sourced from PubChem (CID 43964570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).