6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide

C26H29N3OS — CID 55537092

About 6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide

6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide (PubChem CID 55537092) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide
• PubChem CID: 55537092
• Molecular Formula: C26H29N3OS
• Molecular Weight: 431.61 g/mol
• Exact Mass: 431.20
• IUPAC Name: 6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide
• SMILES: O=C(NC1CCN(Cc2ccccc2)CC1)C1CC=CCC1c1nc2ccccc2s1
• InChI: InChI=1S/C26H29N3OS/c30-25(27-20-14-16-29(17-15-20)18-19-8-2-1-3-9-19)21-10-4-5-11-22(21)26-28-23-12-6-7-13-24(23)31-26/h1-9,12-13,20-22H,10-11,14-18H2,(H,27,30)
• InChIKey: LTZJJVRGTJYLOI-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide?

The IUPAC name of 6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide (CID 55537092) is 6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide.

What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide?

The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)C1CC=CCC1c1nc2ccccc2s1.

What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide?

The InChIKey is LTZJJVRGTJYLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c30-25(27-20-14-16-29(17-15-20)18-19-8-2-1-3-9-19)21-10-4-5-11-22(21)26-28-23-12-6-7-13-24(23)31-26/h1-9,12-13,20-22H,10-11,14-18H2,(H,27,30).

What are the key properties of 6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide?

6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide has a molecular weight of 431.61 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 55537092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).