3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one

C25H26N2O5S — CID 3817060

IUPAC3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)CC4OC(=O)c5ccccc54)C3)CC2)s1
InChIInChI=1S/C25H26N2O5S/c1-16(28)20-6-7-21(33-20)23(30)26-11-8-25(9-12-26)10-13-27(15-25)22(29)14-19-17-4-2-3-5-18(17)24(31)32-19/h2-7,19H,8-15H2,1H3
InChIKeyQXACCHPJCYTNQH-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.71
Rot. Bonds4

About 3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one

3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 3817060) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID3817060
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESCC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)CC4OC(=O)c5ccccc54)C3)CC2)s1
InChIInChI=1S/C25H26N2O5S/c1-16(28)20-6-7-21(33-20)23(30)26-11-8-25(9-12-26)10-13-27(15-25)22(29)14-19-17-4-2-3-5-18(17)24(31)32-19/h2-7,19H,8-15H2,1H3
InChIKeyQXACCHPJCYTNQH-UHFFFAOYSA-N
XLogP3.71
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[8-[2-(2,3-dihydro-1H-inden-2-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 3782615
3-[2-[8-(4-ethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 3504433
(3R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 2477905
N-[2-oxo-2-[2-[2-(3-oxo-1H-2-benzofuran-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-8-yl]ethyl]furan-2-carboxamide
CID 3366695
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
(3S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3H-2-benzofuran-1-one
CID 9104995
[(1R)-2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate
CID 74227486
[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxo-1-phenylethyl] acetate
CID 3777695
1-[5-[2-(4-methylthiadiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]thiophen-2-yl]ethanone
CID 3868403
8-(5-acetylthiophene-2-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97192442
methyl 6-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohex-3-ene-1-carboxylate
CID 3861889
(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 6925216

Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one (CID 3817060) is 3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is CC(=O)c1ccc(C(=O)N2CCC3(CCN(C(=O)CC4OC(=O)c5ccccc54)C3)CC2)s1.
What is the InChIKey of 3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is QXACCHPJCYTNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-16(28)20-6-7-21(33-20)23(30)26-11-8-25(9-12-26)10-13-27(15-25)22(29)14-19-17-4-2-3-5-18(17)24(31)32-19/h2-7,19H,8-15H2,1H3.
What are the key properties of 3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one?
3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 466.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 3817060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).