8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

C26H32N2O4S — CID 146415060

IUPAC8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESC[C@@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C2
InChIInChI=1S/C26H32N2O4S/c1-19(22-6-5-21-9-14-32-24(21)15-22)27-12-10-26(11-13-27)16-25(29)28(18-26)17-20-3-7-23(8-4-20)33(2,30)31/h3-8,15,19H,9-14,16-18H2,1-2H3/t19-/m0/s1
InChIKeyBBJMEJUTSLTSQX-IBGZPJMESA-N
MW468.62 g/mol
LogP3.60
Rot. Bonds5

About 8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 146415060) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID146415060
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESC[C@@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C2
InChIInChI=1S/C26H32N2O4S/c1-19(22-6-5-21-9-14-32-24(21)15-22)27-12-10-26(11-13-27)16-25(29)28(18-26)17-20-3-7-23(8-4-20)33(2,30)31/h3-8,15,19H,9-14,16-18H2,1-2H3/t19-/m0/s1
InChIKeyBBJMEJUTSLTSQX-IBGZPJMESA-N
XLogP3.60
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;4-[8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]benzonitrile;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 159647892
8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146415315
[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 153306256
[2-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethylimino-methyl-oxo-λ6-sulfane
CID 142414040
1-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazine;dihydrochloride
CID 127264092
[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 130377210
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-methyl-oxo-propan-2-ylimino-λ6-sulfane
CID 142414088
4-[(1S)-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]morpholine
CID 126430266
1-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 130377037
2-[2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]propanamide
CID 70721948
4-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrrolidin-2-one
CID 130377006
1-[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]ethanone
CID 163921624

Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one (CID 146415060) is 8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one is C[C@@H](c1ccc2c(c1)OCC2)N1CCC2(CC1)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)C2.
What is the InChIKey of 8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is BBJMEJUTSLTSQX-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-19(22-6-5-21-9-14-32-24(21)15-22)27-12-10-26(11-13-27)16-25(29)28(18-26)17-20-3-7-23(8-4-20)33(2,30)31/h3-8,15,19H,9-14,16-18H2,1-2H3/t19-/m0/s1.
What are the key properties of 8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 468.62 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 146415060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).