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

C21H23F3N4O3S — CID 171693196

IUPAC2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCC2(CN(Cc3ccccn3)CC2c2nccs2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4OS.C2HF3O2/c1-2-9-23-10-6-19(18(23)24)14-22(12-15-5-3-4-7-20-15)13-16(19)17-21-8-11-25-17;3-2(4,5)1(6)7/h2-5,7-8,11,16H,1,6,9-10,12-14H2;(H,6,7)
InChIKeyYCLCEFDXEYDEOE-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.18
Rot. Bonds5

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

2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 171693196) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID171693196
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCC2(CN(Cc3ccccn3)CC2c2nccs2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4OS.C2HF3O2/c1-2-9-23-10-6-19(18(23)24)14-22(12-15-5-3-4-7-20-15)13-16(19)17-21-8-11-25-17;3-2(4,5)1(6)7/h2-5,7-8,11,16H,1,6,9-10,12-14H2;(H,6,7)
InChIKeyYCLCEFDXEYDEOE-UHFFFAOYSA-N
XLogP3.18
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 171693196) is 2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is C=CCN1CCC2(CN(Cc3ccccn3)CC2c2nccs2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is YCLCEFDXEYDEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS.C2HF3O2/c1-2-9-23-10-6-19(18(23)24)14-22(12-15-5-3-4-7-20-15)13-16(19)17-21-8-11-25-17;3-2(4,5)1(6)7/h2-5,7-8,11,16H,1,6,9-10,12-14H2;(H,6,7).
What are the key properties of 2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
2-prop-2-enyl-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.50 g/mol, XLogP of 3.18, 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-7-(pyridin-2-ylmethyl)-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).