4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C17H22N2O5S — CID 91911614

IUPAC4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1cccc(OCC(=O)N2CCC3(CC2)N(C)C(=O)CS3(=O)=O)c1
InChIInChI=1S/C17H22N2O5S/c1-13-4-3-5-14(10-13)24-11-15(20)19-8-6-17(7-9-19)18(2)16(21)12-25(17,22)23/h3-5,10H,6-9,11-12H2,1-2H3
InChIKeyMHBWHXOFPZMWOJ-UHFFFAOYSA-N
MW366.44 g/mol
LogP0.58
Rot. Bonds3

About 4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91911614) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91911614
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1cccc(OCC(=O)N2CCC3(CC2)N(C)C(=O)CS3(=O)=O)c1
InChIInChI=1S/C17H22N2O5S/c1-13-4-3-5-14(10-13)24-11-15(20)19-8-6-17(7-9-19)18(2)16(21)12-25(17,22)23/h3-5,10H,6-9,11-12H2,1-2H3
InChIKeyMHBWHXOFPZMWOJ-UHFFFAOYSA-N
XLogP0.58
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
N-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 49348967
2-(4-methoxyphenyl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 48867699
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
1,3-dimethyl-5-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]sulfonylbenzimidazol-2-one
CID 19259544
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91911614) is 4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is Cc1cccc(OCC(=O)N2CCC3(CC2)N(C)C(=O)CS3(=O)=O)c1.
What is the InChIKey of 4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is MHBWHXOFPZMWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-13-4-3-5-14(10-13)24-11-15(20)19-8-6-17(7-9-19)18(2)16(21)12-25(17,22)23/h3-5,10H,6-9,11-12H2,1-2H3.
What are the key properties of 4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 366.44 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-[2-(3-methylphenoxy)acetyl]-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91911614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).