6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide

C23H22N2O3S — CID 55962248

About 6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide

6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide (PubChem CID 55962248) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide
• PubChem CID: 55962248
• Molecular Formula: C23H22N2O3S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.14
• IUPAC Name: 6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide
• SMILES: CC1(C)Oc2ccc(NC(=O)C3CC=CCC3c3nc4ccccc4s3)cc2O1
• InChI: InChI=1S/C23H22N2O3S/c1-23(2)27-18-12-11-14(13-19(18)28-23)24-21(26)15-7-3-4-8-16(15)22-25-17-9-5-6-10-20(17)29-22/h3-6,9-13,15-16H,7-8H2,1-2H3,(H,24,26)
• InChIKey: XUMLAHXDVISXGF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide?

The IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide (CID 55962248) is 6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide.

What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide?

The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide is CC1(C)Oc2ccc(NC(=O)C3CC=CCC3c3nc4ccccc4s3)cc2O1.

What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide?

The InChIKey is XUMLAHXDVISXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-23(2)27-18-12-11-14(13-19(18)28-23)24-21(26)15-7-3-4-8-16(15)22-25-17-9-5-6-10-20(17)29-22/h3-6,9-13,15-16H,7-8H2,1-2H3,(H,24,26).

What are the key properties of 6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide?

6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-2-yl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 55962248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).