2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole

C21H22N4OS2 — CID 16941566

About 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole

2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole (PubChem CID 16941566) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole
• PubChem CID: 16941566
• Molecular Formula: C21H22N4OS2
• Molecular Weight: 410.57 g/mol
• Exact Mass: 410.12
• IUPAC Name: 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole
• SMILES: COc1ccc2nc(N3CCN(c4nc5c(C)ccc(C)c5s4)CC3)sc2c1
• InChI: InChI=1S/C21H22N4OS2/c1-13-4-5-14(2)19-18(13)23-21(28-19)25-10-8-24(9-11-25)20-22-16-7-6-15(26-3)12-17(16)27-20/h4-7,12H,8-11H2,1-3H3
• InChIKey: RRBGGFSELPWVKG-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 41.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole?

The IUPAC name of 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole (CID 16941566) is 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole.

What is the SMILES notation for 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole?

The canonical SMILES for 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole is COc1ccc2nc(N3CCN(c4nc5c(C)ccc(C)c5s4)CC3)sc2c1.

What is the InChIKey of 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole?

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

What are the key properties of 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole?

2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole has a molecular weight of 410.57 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,7-dimethyl-1,3-benzothiazole is sourced from PubChem (CID 16941566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).