2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole

C21H22N4OS2 — CID 16941555

About 2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole

2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole (PubChem CID 16941555) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
• PubChem CID: 16941555
• Molecular Formula: C21H22N4OS2
• Molecular Weight: 410.57 g/mol
• Exact Mass: 410.12
• IUPAC Name: 2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
• SMILES: CCc1ccc2nc(N3CCN(c4nc5ccc(OC)cc5s4)CC3)sc2c1
• InChI: InChI=1S/C21H22N4OS2/c1-3-14-4-6-16-18(12-14)27-20(22-16)24-8-10-25(11-9-24)21-23-17-7-5-15(26-2)13-19(17)28-21/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: RKJONZVAAFGZKJ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 41.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.57
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole?

The IUPAC name of 2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole (CID 16941555) is 2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole.

What is the SMILES notation for 2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole?

The canonical SMILES for 2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole is CCc1ccc2nc(N3CCN(c4nc5ccc(OC)cc5s4)CC3)sc2c1.

What is the InChIKey of 2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole?

The InChIKey is RKJONZVAAFGZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-3-14-4-6-16-18(12-14)27-20(22-16)24-8-10-25(11-9-24)21-23-17-7-5-15(26-2)13-19(17)28-21/h4-7,12-13H,3,8-11H2,1-2H3.

What are the key properties of 2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole?

2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole has a molecular weight of 410.57 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole is sourced from PubChem (CID 16941555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).