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

C26H29N3OS — CID 55537092

IUPAC6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C1CC=CCC1c1nc2ccccc2s1
InChIInChI=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)
InChIKeyLTZJJVRGTJYLOI-UHFFFAOYSA-N
MW431.61 g/mol
LogP5.13
Rot. Bonds5

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 Name6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide
PubChem CID55537092
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC Name6-(1,3-benzothiazol-2-yl)-N-(1-benzylpiperidin-4-yl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)C1CC=CCC1c1nc2ccccc2s1
InChIInChI=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)
InChIKeyLTZJJVRGTJYLOI-UHFFFAOYSA-N
XLogP5.13
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.61
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).