N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

C23H29FN2O2S — CID 146747364

About N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 146747364) has the molecular formula C23H29FN2O2S and a molecular weight of 416.56 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

• Compound Name: N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
• PubChem CID: 146747364
• Molecular Formula: C23H29FN2O2S
• Molecular Weight: 416.56 g/mol
• Exact Mass: 416.19
• IUPAC Name: N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
• SMILES: Fc1ccc([C@]2(CCNCc3scc4c3CCC4)CCO[C@]3(CCOC3)C2)nc1
• InChI: InChI=1S/C23H29FN2O2S/c24-18-4-5-21(26-12-18)22(7-11-28-23(15-22)8-10-27-16-23)6-9-25-13-20-19-3-1-2-17(19)14-29-20/h4-5,12,14,25H,1-3,6-11,13,15-16H2/t22-,23-/m1/s1
• InChIKey: RMGNJLAUHBTNLF-DHIUTWEWSA-N
• XLogP: 4.16
• TPSA: 43.38 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	416.56
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?

The IUPAC name of N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (CID 146747364) is N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

What is the SMILES notation for N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?

The canonical SMILES for N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is Fc1ccc([C@]2(CCNCc3scc4c3CCC4)CCO[C@]3(CCOC3)C2)nc1.

What is the InChIKey of N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?

The InChIKey is RMGNJLAUHBTNLF-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H29FN2O2S/c24-18-4-5-21(26-12-18)22(7-11-28-23(15-22)8-10-27-16-23)6-9-25-13-20-19-3-1-2-17(19)14-29-20/h4-5,12,14,25H,1-3,6-11,13,15-16H2/t22-,23-/m1/s1.

What are the key properties of N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?

N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 416.56 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 146747364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).