2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C20H22F3N3O3S2 — CID 155852292

About 2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155852292) has the molecular formula C20H22F3N3O3S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155852292
• Molecular Formula: C20H22F3N3O3S2
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.11
• IUPAC Name: 2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
• SMILES: C=CCN1CCC2(CN(Cc3cccs3)CC2c2nccs2)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21N3OS2.C2HF3O2/c1-2-7-21-8-5-18(17(21)22)13-20(11-14-4-3-9-23-14)12-15(18)16-19-6-10-24-16;3-2(4,5)1(6)7/h2-4,6,9-10,15H,1,5,7-8,11-13H2;(H,6,7)
• InChIKey: GPJLRPGQRYMINQ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
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-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155852292) is 2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is C=CCN1CCC2(CN(Cc3cccs3)CC2c2nccs2)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is GPJLRPGQRYMINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2.C2HF3O2/c1-2-7-21-8-5-18(17(21)22)13-20(11-14-4-3-9-23-14)12-15(18)16-19-6-10-24-16;3-2(4,5)1(6)7/h2-4,6,9-10,15H,1,5,7-8,11-13H2;(H,6,7).

What are the key properties of 2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?

2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 473.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-prop-2-enyl-9-(1,3-thiazol-2-yl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).