2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole

C27H32FN3OS — CID 66836144

About 2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole

2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole (PubChem CID 66836144) has the molecular formula C27H32FN3OS and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
• PubChem CID: 66836144
• Molecular Formula: C27H32FN3OS
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.23
• IUPAC Name: 2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole
• SMILES: CN1CCC(OC(c2cccc(N3CC4CCCC4C3F)c2)c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C27H32FN3OS/c1-30-14-12-21(13-15-30)32-25(27-29-23-10-2-3-11-24(23)33-27)18-6-4-8-20(16-18)31-17-19-7-5-9-22(19)26(31)28/h2-4,6,8,10-11,16,19,21-22,25-26H,5,7,9,12-15,17H2,1H3
• InChIKey: NRARAKURNMDFNK-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 28.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?

The IUPAC name of 2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole (CID 66836144) is 2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?

The canonical SMILES for 2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole is CN1CCC(OC(c2cccc(N3CC4CCCC4C3F)c2)c2nc3ccccc3s2)CC1.

What is the InChIKey of 2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?

The InChIKey is NRARAKURNMDFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3OS/c1-30-14-12-21(13-15-30)32-25(27-29-23-10-2-3-11-24(23)33-27)18-6-4-8-20(16-18)31-17-19-7-5-9-22(19)26(31)28/h2-4,6,8,10-11,16,19,21-22,25-26H,5,7,9,12-15,17H2,1H3.

What are the key properties of 2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole?

2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole has a molecular weight of 465.64 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(3-fluoro-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-1,3-benzothiazole is sourced from PubChem (CID 66836144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).