6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide

C23H30N4OS — CID 45226153

About 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide

6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45226153) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 45226153
• Molecular Formula: C23H30N4OS
• Molecular Weight: 410.59 g/mol
• Exact Mass: 410.21
• IUPAC Name: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: O=C(NCCC1=CCCCC1)C1CC12CCN(Cc1ccc3nsnc3c1)CC2
• InChI: InChI=1S/C23H30N4OS/c28-22(24-11-8-17-4-2-1-3-5-17)19-15-23(19)9-12-27(13-10-23)16-18-6-7-20-21(14-18)26-29-25-20/h4,6-7,14,19H,1-3,5,8-13,15-16H2,(H,24,28)
• InChIKey: KFJPQUYALCKDMT-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.59
LogP ≤ 5	4.30
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-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 45226153) is 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCCC1=CCCCC1)C1CC12CCN(Cc1ccc3nsnc3c1)CC2.

What is the InChIKey of 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is KFJPQUYALCKDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c28-22(24-11-8-17-4-2-1-3-5-17)19-15-23(19)9-12-27(13-10-23)16-18-6-7-20-21(14-18)26-29-25-20/h4,6-7,14,19H,1-3,5,8-13,15-16H2,(H,24,28).

What are the key properties of 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide?

6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 410.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[2-(cyclohexen-1-yl)ethyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45226153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).