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

C24H31N3O2S2 — CID 41320277

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

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 41320277) has the molecular formula C24H31N3O2S2 and a molecular weight of 457.67 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
• PubChem CID: 41320277
• Molecular Formula: C24H31N3O2S2
• Molecular Weight: 457.67 g/mol
• Exact Mass: 457.19
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
• SMILES: CCc1ccc2nc(N(CCN(CC)CC)C(=O)CSc3ccc(OC)cc3)sc2c1
• InChI: InChI=1S/C24H31N3O2S2/c1-5-18-8-13-21-22(16-18)31-24(25-21)27(15-14-26(6-2)7-3)23(28)17-30-20-11-9-19(29-4)10-12-20/h8-13,16H,5-7,14-15,17H2,1-4H3
• InChIKey: ZJYKHBNKNZULCV-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.67
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide (CID 41320277) is N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide is CCc1ccc2nc(N(CCN(CC)CC)C(=O)CSc3ccc(OC)cc3)sc2c1.

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

The InChIKey is ZJYKHBNKNZULCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S2/c1-5-18-8-13-21-22(16-18)31-24(25-21)27(15-14-26(6-2)7-3)23(28)17-30-20-11-9-19(29-4)10-12-20/h8-13,16H,5-7,14-15,17H2,1-4H3.

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

N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 457.67 g/mol, XLogP of 5.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 41320277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).