1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O5S — CID 155847146

About 1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)

1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847146) has the molecular formula C20H26F6N4O5S and a molecular weight of 548.51 g/mol. Its IUPAC name is 1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155847146
• Molecular Formula: C20H26F6N4O5S
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.15
• IUPAC Name: 1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1CCN(C)C2(CCN(Cc3nccs3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H24N4OS.2C2HF3O2/c1-3-7-20-11-10-18(2)16(15(20)21)4-8-19(9-5-16)13-14-17-6-12-22-14;2*3-2(4,5)1(6)7/h3,6,12H,1,4-5,7-11,13H2,2H3;2*(H,6,7)
• InChIKey: JHVZKCVNQSSRMS-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 114.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	2.70
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 1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155847146) is 1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is C=CCN1CCN(C)C2(CCN(Cc3nccs3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JHVZKCVNQSSRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS.2C2HF3O2/c1-3-7-20-11-10-18(2)16(15(20)21)4-8-19(9-5-16)13-14-17-6-12-22-14;2*3-2(4,5)1(6)7/h3,6,12H,1,4-5,7-11,13H2,2H3;2*(H,6,7).

What are the key properties of 1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)?

1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-prop-2-enyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).