N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide

C28H38N4O4S2 — CID 43959579

About N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide

N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43959579) has the molecular formula C28H38N4O4S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43959579
• Molecular Formula: C28H38N4O4S2
• Molecular Weight: 558.77 g/mol
• Exact Mass: 558.23
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)sc2c1
• InChI: InChI=1S/C28H38N4O4S2/c1-6-22-9-14-25-26(17-22)37-28(29-25)32(16-15-30(7-2)8-3)27(33)23-10-12-24(13-11-23)38(34,35)31-18-20(4)36-21(5)19-31/h9-14,17,20-21H,6-8,15-16,18-19H2,1-5H3
• InChIKey: QUJUCIQUNXAZSH-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.77
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (CID 43959579) is N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)sc2c1.

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

The InChIKey is QUJUCIQUNXAZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4S2/c1-6-22-9-14-25-26(17-22)37-28(29-25)32(16-15-30(7-2)8-3)27(33)23-10-12-24(13-11-23)38(34,35)31-18-20(4)36-21(5)19-31/h9-14,17,20-21H,6-8,15-16,18-19H2,1-5H3.

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

N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 558.77 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43959579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).