N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide

C22H26FN3OS2 — CID 41026442

About N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide (PubChem CID 41026442) has the molecular formula C22H26FN3OS2 and a molecular weight of 431.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
• PubChem CID: 41026442
• Molecular Formula: C22H26FN3OS2
• Molecular Weight: 431.60 g/mol
• Exact Mass: 431.15
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide
• SMILES: Cc1cc(C)c2sc(N(CCN(C)C)C(=O)CCSc3ccc(F)cc3)nc2c1
• InChI: InChI=1S/C22H26FN3OS2/c1-15-13-16(2)21-19(14-15)24-22(29-21)26(11-10-25(3)4)20(27)9-12-28-18-7-5-17(23)6-8-18/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: QMLIACQCRJRWJG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide (CID 41026442) is N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide is Cc1cc(C)c2sc(N(CCN(C)C)C(=O)CCSc3ccc(F)cc3)nc2c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide?

The InChIKey is QMLIACQCRJRWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS2/c1-15-13-16(2)21-19(14-15)24-22(29-21)26(11-10-25(3)4)20(27)9-12-28-18-7-5-17(23)6-8-18/h5-8,13-14H,9-12H2,1-4H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide?

N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide has a molecular weight of 431.60 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 41026442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).