(2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

C₁₅H₂₀N₄OS — CID 134689456

About (2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine

(2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (PubChem CID 134689456) has the molecular formula C₁₅H₂₀N₄OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

Molecular Properties

• Compound Name: (2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
• PubChem CID: 134689456
• Molecular Formula: C₁₅H₂₀N₄OS
• Molecular Weight: 304.42 g/mol
• Exact Mass: 304.14
• IUPAC Name: (2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
• SMILES: Cn1cc(CN2CC[C@H]3C[C@@H](c4nccs4)O[C@H]3C2)cn1
• InChI: InChI=1S/C15H20N4OS/c1-18-8-11(7-17-18)9-19-4-2-12-6-13(20-14(12)10-19)15-16-3-5-21-15/h3,5,7-8,12-14H,2,4,6,9-10H2,1H3/t12-,13-,14-/m0/s1
• InChIKey: FQBXWPJTWXWETD-IHRRRGAJSA-N
• XLogP: 2.23
• TPSA: 43.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.42
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?

The IUPAC name of (2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine (CID 134689456) is (2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine.

What is the SMILES notation for (2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?

The canonical SMILES for (2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is Cn1cc(CN2CC[C@H]3C[C@@H](c4nccs4)O[C@H]3C2)cn1.

What is the InChIKey of (2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?

The InChIKey is FQBXWPJTWXWETD-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-18-8-11(7-17-18)9-19-4-2-12-6-13(20-14(12)10-19)15-16-3-5-21-15/h3,5,7-8,12-14H,2,4,6,9-10H2,1H3/t12-,13-,14-/m0/s1.

What are the key properties of (2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine?

(2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine has a molecular weight of 304.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aR)-6-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine is sourced from PubChem (CID 134689456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134689456 — identifiers, structure, computed properties (public domain)

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