[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone

C28H29N5O2S — CID 55565946

About [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone

[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 55565946) has the molecular formula C28H29N5O2S and a molecular weight of 499.64 g/mol. Its IUPAC name is [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 55565946
• Molecular Formula: C28H29N5O2S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.20
• IUPAC Name: [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(-c2noc(CN3CCN(C(=O)C4CC=CCC4c4nc5ccccc5s4)CC3)n2)cc1
• InChI: InChI=1S/C28H29N5O2S/c1-19-10-12-20(13-11-19)26-30-25(35-31-26)18-32-14-16-33(17-15-32)28(34)22-7-3-2-6-21(22)27-29-23-8-4-5-9-24(23)36-27/h2-5,8-13,21-22H,6-7,14-18H2,1H3
• InChIKey: GJUSFVPXGPWQSS-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 75.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone (CID 55565946) is [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone is Cc1ccc(-c2noc(CN3CCN(C(=O)C4CC=CCC4c4nc5ccccc5s4)CC3)n2)cc1.

What is the InChIKey of [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?

The InChIKey is GJUSFVPXGPWQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2S/c1-19-10-12-20(13-11-19)26-30-25(35-31-26)18-32-14-16-33(17-15-32)28(34)22-7-3-2-6-21(22)27-29-23-8-4-5-9-24(23)36-27/h2-5,8-13,21-22H,6-7,14-18H2,1H3.

What are the key properties of [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?

[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 499.64 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 55565946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).