N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide

C25H33N3OS2 — CID 43962688

About N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 43962688) has the molecular formula C25H33N3OS2 and a molecular weight of 455.69 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
• PubChem CID: 43962688
• Molecular Formula: C25H33N3OS2
• Molecular Weight: 455.69 g/mol
• Exact Mass: 455.21
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
• SMILES: CCc1ccc2nc(N(CCN(CC)CC)C(=O)CCSc3ccc(C)cc3)sc2c1
• InChI: InChI=1S/C25H33N3OS2/c1-5-20-10-13-22-23(18-20)31-25(26-22)28(16-15-27(6-2)7-3)24(29)14-17-30-21-11-8-19(4)9-12-21/h8-13,18H,5-7,14-17H2,1-4H3
• InChIKey: IEKXFTYOZYIENK-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.69
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide (CID 43962688) is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide is CCc1ccc2nc(N(CCN(CC)CC)C(=O)CCSc3ccc(C)cc3)sc2c1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?

The InChIKey is IEKXFTYOZYIENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3OS2/c1-5-20-10-13-22-23(18-20)31-25(26-22)28(16-15-27(6-2)7-3)24(29)14-17-30-21-11-8-19(4)9-12-21/h8-13,18H,5-7,14-17H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide?

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 455.69 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 43962688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).