A1AE6

C₂₀H₂₅FN₄O₃S — CID 171902164

About A1AE6

A1AE6 (PubChem CID 171902164) has the molecular formula C₂₀H₂₅FN₄O₃S and a molecular weight of 420.51 g/mol. Its IUPAC name is (3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: A1AE6
• PubChem CID: 171902164
• Molecular Formula: C₂₀H₂₅FN₄O₃S
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.16
• IUPAC Name: (3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide
• SMILES: Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCF)C3)n2)cn1
• InChI: InChI=1S/C20H25FN4O3S/c1-14-4-5-15(9-22-14)17-13-29-18(24-17)10-23-20(27)16-3-2-7-25(11-16)19(26)12-28-8-6-21/h4-5,9,13,16H,2-3,6-8,10-12H2,1H3,(H,23,27)/t16-/m0/s1
• InChIKey: BAIMYTMUAKNCDJ-INIZCTEOSA-N
• XLogP: 2.35
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of A1AE6?

The IUPAC name of A1AE6 (CID 171902164) is (3S)-1-[2-(2-fluoroethoxy)acetyl]-N-[[4-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]methyl]piperidine-3-carboxamide.

What is the SMILES notation for A1AE6?

The canonical SMILES for A1AE6 is Cc1ccc(-c2csc(CNC(=O)[C@H]3CCCN(C(=O)COCCF)C3)n2)cn1.

What is the InChIKey of A1AE6?

The InChIKey is BAIMYTMUAKNCDJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25FN4O3S/c1-14-4-5-15(9-22-14)17-13-29-18(24-17)10-23-20(27)16-3-2-7-25(11-16)19(26)12-28-8-6-21/h4-5,9,13,16H,2-3,6-8,10-12H2,1H3,(H,23,27)/t16-/m0/s1.

What are the key properties of A1AE6?

A1AE6 has a molecular weight of 420.51 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for A1AE6 is sourced from PubChem (CID 171902164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171902164 — identifiers, structure, computed properties (public domain)

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