8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C19H25F6N3O6S — CID 155825516

About 8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825516) has the molecular formula C19H25F6N3O6S and a molecular weight of 537.48 g/mol. Its IUPAC name is 8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155825516
• Molecular Formula: C19H25F6N3O6S
• Molecular Weight: 537.48 g/mol
• Exact Mass: 537.14
• IUPAC Name: 8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1CCOCC2(C1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H23N3O2S.2C2HF3O2/c1-2-4-17-5-7-19-13-15(11-17)12-18(6-8-20-15)10-14-16-3-9-21-14;2*3-2(4,5)1(6)7/h2-3,9H,1,4-8,10-13H2;2*(H,6,7)
• InChIKey: LDVQERHIBOPZSV-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155825516) is 8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is C=CCN1CCOCC2(C1)CN(Cc1nccs1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LDVQERHIBOPZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S.2C2HF3O2/c1-2-4-17-5-7-19-13-15(11-17)12-18(6-8-20-15)10-14-16-3-9-21-14;2*3-2(4,5)1(6)7/h2-3,9H,1,4-8,10-13H2;2*(H,6,7).

What are the key properties of 8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 537.48 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-prop-2-enyl-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).