2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H32N2O2S — CID 70724783

IUPAC2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(Cc1cccc(SC)c1)CC2
InChIInChI=1S/C21H32N2O2S/c1-25-14-4-11-23-17-21(8-7-20(23)24)9-12-22(13-10-21)16-18-5-3-6-19(15-18)26-2/h3,5-6,15H,4,7-14,16-17H2,1-2H3
InChIKeyPSPDBDFOUBTQTE-UHFFFAOYSA-N
MW376.57 g/mol
LogP3.65
Rot. Bonds7

About 2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70724783) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70724783
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOCCCN1CC2(CCC1=O)CCN(Cc1cccc(SC)c1)CC2
InChIInChI=1S/C21H32N2O2S/c1-25-14-4-11-23-17-21(8-7-20(23)24)9-12-22(13-10-21)16-18-5-3-6-19(15-18)26-2/h3,5-6,15H,4,7-14,16-17H2,1-2H3
InChIKeyPSPDBDFOUBTQTE-UHFFFAOYSA-N
XLogP3.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.65
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)-8-[(3-methylsulfanylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72867341
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
4-[[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzamide
CID 70773528
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
9-(3-hydroxybenzoyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72905387
2-(3-hydroxypropyl)-9-[(4-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70751868
2-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 70787450
2-(2-methoxyethyl)-9-[2-(3-methoxyphenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70717871
9-[[3-(difluoromethoxy)phenyl]methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70751264

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70724783) is 2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is COCCCN1CC2(CCC1=O)CCN(Cc1cccc(SC)c1)CC2.
What is the InChIKey of 2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PSPDBDFOUBTQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-25-14-4-11-23-17-21(8-7-20(23)24)9-12-22(13-10-21)16-18-5-3-6-19(15-18)26-2/h3,5-6,15H,4,7-14,16-17H2,1-2H3.
What are the key properties of 2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 376.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-9-[(3-methylsulfanylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70724783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).