(2,3-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C21H23N3O4S — CID 7539012

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

(2,3-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 7539012) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,3-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 7539012
• Molecular Formula: C21H23N3O4S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.14
• IUPAC Name: (2,3-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• SMILES: COc1ccc2nc(N3CCN(C(=O)c4cccc(OC)c4OC)CC3)sc2c1
• InChI: InChI=1S/C21H23N3O4S/c1-26-14-7-8-16-18(13-14)29-21(22-16)24-11-9-23(10-12-24)20(25)15-5-4-6-17(27-2)19(15)28-3/h4-8,13H,9-12H2,1-3H3
• InChIKey: AAATWQJZXLXXTK-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2,3-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 7539012) is (2,3-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

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

The canonical SMILES for (2,3-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is COc1ccc2nc(N3CCN(C(=O)c4cccc(OC)c4OC)CC3)sc2c1.

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

The InChIKey is AAATWQJZXLXXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-26-14-7-8-16-18(13-14)29-21(22-16)24-11-9-23(10-12-24)20(25)15-5-4-6-17(27-2)19(15)28-3/h4-8,13H,9-12H2,1-3H3.

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

(2,3-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 413.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-dimethoxyphenyl)-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7539012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).