7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C21H24F3N3O3S2 — CID 155830805

IUPAC7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCC2(CN(Cc3ccc(C)s3)CC2c2nccs2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3OS2.C2HF3O2/c1-3-8-22-9-6-19(18(22)23)13-21(11-15-5-4-14(2)25-15)12-16(19)17-20-7-10-24-17;3-2(4,5)1(6)7/h3-5,7,10,16H,1,6,8-9,11-13H2,2H3;(H,6,7)
InChIKeyLDEBNXMFXHWULO-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.15
Rot. Bonds5

About 7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155830805) has the molecular formula C21H24F3N3O3S2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155830805
Molecular FormulaC21H24F3N3O3S2
Molecular Weight487.57 g/mol
Exact Mass487.12
IUPAC Name7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCC2(CN(Cc3ccc(C)s3)CC2c2nccs2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N3OS2.C2HF3O2/c1-3-8-22-9-6-19(18(22)23)13-21(11-15-5-4-14(2)25-15)12-16(19)17-20-7-10-24-17;3-2(4,5)1(6)7/h3-5,7,10,16H,1,6,8-9,11-13H2,2H3;(H,6,7)
InChIKeyLDEBNXMFXHWULO-UHFFFAOYSA-N
XLogP4.15
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.15
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 7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 155830805) is 7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-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 7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is C=CCN1CCC2(CN(Cc3ccc(C)s3)CC2c2nccs2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LDEBNXMFXHWULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS2.C2HF3O2/c1-3-8-22-9-6-19(18(22)23)13-21(11-15-5-4-14(2)25-15)12-16(19)17-20-7-10-24-17;3-2(4,5)1(6)7/h3-5,7,10,16H,1,6,8-9,11-13H2,2H3;(H,6,7).
What are the key properties of 7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 487.57 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methylthiophen-2-yl)methyl]-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).