2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C18H23F6N3O5S — CID 155829493

About 2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829493) has the molecular formula C18H23F6N3O5S and a molecular weight of 507.45 g/mol. Its IUPAC name is 2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829493
• Molecular Formula: C18H23F6N3O5S
• Molecular Weight: 507.45 g/mol
• Exact Mass: 507.13
• IUPAC Name: 2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCOC1CC2CN(Cc3nccs3)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H21N3OS.2C2HF3O2/c1-2-6-18-13-8-12-9-16(4-5-17(12)10-13)11-14-15-3-7-19-14;2*3-2(4,5)1(6)7/h2-3,7,12-13H,1,4-6,8-11H2;2*(H,6,7)
• InChIKey: OSEADXKLQXCHKE-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155829493) is 2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is C=CCOC1CC2CN(Cc3nccs3)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OSEADXKLQXCHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS.2C2HF3O2/c1-2-6-18-13-8-12-9-16(4-5-17(12)10-13)11-14-15-3-7-19-14;2*3-2(4,5)1(6)7/h2-3,7,12-13H,1,4-6,8-11H2;2*(H,6,7).

What are the key properties of 2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 507.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-prop-2-enoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).