2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

C20H30N2O2S — CID 72867341

IUPAC2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCOCCCN1CC2(CCN(Cc3cccc(SC)c3)CC2)CC1=O
InChIInChI=1S/C20H30N2O2S/c1-24-12-4-9-22-16-20(14-19(22)23)7-10-21(11-8-20)15-17-5-3-6-18(13-17)25-2/h3,5-6,13H,4,7-12,14-16H2,1-2H3
InChIKeyVQYADSOQSNEEDZ-UHFFFAOYSA-N
MW362.54 g/mol
LogP3.26
Rot. Bonds7

About 2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72867341) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID72867341
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC Name2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCOCCCN1CC2(CCN(Cc3cccc(SC)c3)CC2)CC1=O
InChIInChI=1S/C20H30N2O2S/c1-24-12-4-9-22-16-20(14-19(22)23)7-10-21(11-8-20)15-17-5-3-6-18(13-17)25-2/h3,5-6,13H,4,7-12,14-16H2,1-2H3
InChIKeyVQYADSOQSNEEDZ-UHFFFAOYSA-N
XLogP3.26
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70724783
8-[(2-amino-3-pyridinyl)methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72858062
2-(3-methoxypropyl)-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70778884
9-[(4-ethoxyphenyl)methyl]-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70716832
10-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131681265
4-[[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzamide
CID 70773528
(3S,4S)-4-(2-methoxyethyl)-3-methyl-1-[(3-methylsulfanylphenyl)methyl]piperidin-4-ol
CID 133112471
2-methyl-8-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70755266
2-(2-methoxyethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98894775
2-(3-methoxypropyl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70749883
2-(3-methoxypropyl)-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72926962
1-[(3-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 74241252

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one (CID 72867341) is 2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one is COCCCN1CC2(CCN(Cc3cccc(SC)c3)CC2)CC1=O.
What is the InChIKey of 2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is VQYADSOQSNEEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-24-12-4-9-22-16-20(14-19(22)23)7-10-21(11-8-20)15-17-5-3-6-18(13-17)25-2/h3,5-6,13H,4,7-12,14-16H2,1-2H3.
What are the key properties of 2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one?
2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 362.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72867341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).