1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one

C24H23F3N2O3S — CID 3333851

IUPAC1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)C=Cc4ccc(F)c(F)c4F)C3)CC2)s1
InChIInChI=1S/C24H23F3N2O3S/c1-15(30)18-5-6-19(33-18)23(32)28-11-8-24(9-12-28)10-13-29(14-24)20(31)7-3-16-2-4-17(25)22(27)21(16)26/h2-7H,8-14H2,1H3
InChIKeyODFLCOIIEJENHO-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.54
Rot. Bonds4

About 1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one

1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one (PubChem CID 3333851) has the molecular formula C24H23F3N2O3S and a molecular weight of 476.52 g/mol. Its IUPAC name is 1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one
PubChem CID3333851
Molecular FormulaC24H23F3N2O3S
Molecular Weight476.52 g/mol
Exact Mass476.14
IUPAC Name1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)C=Cc4ccc(F)c(F)c4F)C3)CC2)s1
InChIInChI=1S/C24H23F3N2O3S/c1-15(30)18-5-6-19(33-18)23(32)28-11-8-24(9-12-28)10-13-29(14-24)20(31)7-3-16-2-4-17(25)22(27)21(16)26/h2-7H,8-14H2,1H3
InChIKeyODFLCOIIEJENHO-UHFFFAOYSA-N
XLogP4.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-(5-acetylthiophene-2-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3780780
1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one
CID 3862062
1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
CID 3868403
1-[5-[2-(1,3-dimethyl-4-nitropyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
CID 3870106
1-[5-[2-(6-chloro-2H-chromene-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
CID 3821331
[(1R)-2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate
CID 74227486
methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 3861889
[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate
CID 3777695
1-[5-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
CID 3598762
(E)-4-(dimethylamino)-1-[2-(5-methylthiophene-2-carbonyl)-2,7-diazaspiro[3.5]nonan-7-yl]but-2-en-1-one
CID 176557496
N-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide
CID 3745381
3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 3817060

Frequently Asked Questions

What is the IUPAC name of 1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one (CID 3333851) is 1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one is CC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)C=Cc4ccc(F)c(F)c4F)C3)CC2)s1.
What is the InChIKey of 1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one?
The InChIKey is ODFLCOIIEJENHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3S/c1-15(30)18-5-6-19(33-18)23(32)28-11-8-24(9-12-28)10-13-29(14-24)20(31)7-3-16-2-4-17(25)22(27)21(16)26/h2-7H,8-14H2,1H3.
What are the key properties of 1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one?
1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one has a molecular weight of 476.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 3333851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).