2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C20H27F6N3O4S — CID 155869078

About 2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869078) has the molecular formula C20H27F6N3O4S and a molecular weight of 519.51 g/mol. Its IUPAC name is 2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155869078
• Molecular Formula: C20H27F6N3O4S
• Molecular Weight: 519.51 g/mol
• Exact Mass: 519.16
• IUPAC Name: 2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1CCCC12CCCN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H25N3S.2C2HF3O2/c1-3-8-19-10-5-7-16(19)6-4-9-18(13-16)11-15-12-20-14(2)17-15;2*3-2(4,5)1(6)7/h3,12H,1,4-11,13H2,2H3;2*(H,6,7)
• InChIKey: WVNKYVFNIHTQFT-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.51
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155869078) is 2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is C=CCN1CCCC12CCCN(Cc1csc(C)n1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WVNKYVFNIHTQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S.2C2HF3O2/c1-3-8-19-10-5-7-16(19)6-4-9-18(13-16)11-15-12-20-14(2)17-15;2*3-2(4,5)1(6)7/h3,12H,1,4-11,13H2,2H3;2*(H,6,7).

What are the key properties of 2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.51 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[(1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).