(2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C22H25N3OS — CID 7538954

About (2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 7538954) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• PubChem CID: 7538954
• Molecular Formula: C22H25N3OS
• Molecular Weight: 379.53 g/mol
• Exact Mass: 379.17
• IUPAC Name: (2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
• SMILES: CCc1ccc2nc(N3CCN(C(=O)c4cc(C)ccc4C)CC3)sc2c1
• InChI: InChI=1S/C22H25N3OS/c1-4-17-7-8-19-20(14-17)27-22(23-19)25-11-9-24(10-12-25)21(26)18-13-15(2)5-6-16(18)3/h5-8,13-14H,4,9-12H2,1-3H3
• InChIKey: XBBJZJOFGHTFQX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The IUPAC name of (2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 7538954) is (2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for (2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for (2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCc1ccc2nc(N3CCN(C(=O)c4cc(C)ccc4C)CC3)sc2c1.

What is the InChIKey of (2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

The InChIKey is XBBJZJOFGHTFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-4-17-7-8-19-20(14-17)27-22(23-19)25-11-9-24(10-12-25)21(26)18-13-15(2)5-6-16(18)3/h5-8,13-14H,4,9-12H2,1-3H3.

What are the key properties of (2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?

(2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 379.53 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7538954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).