1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone

C18H25NO4S — CID 128647343

IUPAC1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCCC3(CCS(=O)(=O)C3)C2)ccc1C
InChIInChI=1S/C18H25NO4S/c1-14-4-5-15(10-16(14)23-2)11-17(20)19-8-3-6-18(12-19)7-9-24(21,22)13-18/h4-5,10H,3,6-9,11-13H2,1-2H3
InChIKeyBZRFENVOEGQPNE-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.97
Rot. Bonds3

About 1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone

1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone (PubChem CID 128647343) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone
PubChem CID128647343
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCCC3(CCS(=O)(=O)C3)C2)ccc1C
InChIInChI=1S/C18H25NO4S/c1-14-4-5-15(10-16(14)23-2)11-17(20)19-8-3-6-18(12-19)7-9-24(21,22)13-18/h4-5,10H,3,6-9,11-13H2,1-2H3
InChIKeyBZRFENVOEGQPNE-UHFFFAOYSA-N
XLogP1.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 122152034
1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 146139974
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 120815207
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 107224910
2-(3-methoxy-4-methylphenyl)-1-morpholin-4-ylethanone
CID 60700942
1-(2,7-diazaspiro[4.5]decan-7-yl)-3-(3,4-dimethoxyphenyl)propan-1-one;hydrochloride
CID 154889893
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-(3-methoxy-4-methylphenyl)ethanone
CID 103900845
1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-(4-hydroxyphenyl)ethanone
CID 82038156
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
CID 120806090
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 115775325

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone?
The IUPAC name of 1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone (CID 128647343) is 1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone.
What is the SMILES notation for 1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone?
The canonical SMILES for 1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone is COc1cc(CC(=O)N2CCCC3(CCS(=O)(=O)C3)C2)ccc1C.
What is the InChIKey of 1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone?
The InChIKey is BZRFENVOEGQPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-14-4-5-15(10-16(14)23-2)11-17(20)19-8-3-6-18(12-19)7-9-24(21,22)13-18/h4-5,10H,3,6-9,11-13H2,1-2H3.
What are the key properties of 1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone?
1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone has a molecular weight of 351.47 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-2-(3-methoxy-4-methylphenyl)ethanone is sourced from PubChem (CID 128647343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).