9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C18H32N2O2S — CID 72918622

IUPAC9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSCCCN1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1
InChIInChI=1S/C18H32N2O2S/c1-23-13-3-9-19-10-7-18(8-11-19)6-5-17(21)20(15-18)14-16-4-2-12-22-16/h16H,2-15H2,1H3
InChIKeyCSVDLMBCEJVYDF-UHFFFAOYSA-N
MW340.53 g/mol
LogP2.62
Rot. Bonds6

About 9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72918622) has the molecular formula C18H32N2O2S and a molecular weight of 340.53 g/mol. Its IUPAC name is 9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72918622
Molecular FormulaC18H32N2O2S
Molecular Weight340.53 g/mol
Exact Mass340.22
IUPAC Name9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSCCCN1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1
InChIInChI=1S/C18H32N2O2S/c1-23-13-3-9-19-10-7-18(8-11-19)6-5-17(21)20(15-18)14-16-4-2-12-22-16/h16H,2-15H2,1H3
InChIKeyCSVDLMBCEJVYDF-UHFFFAOYSA-N
XLogP2.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 52.62
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

9-[2-(4-methoxyphenoxy)ethyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97141984
9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97125710
2-[[(2R)-oxolan-2-yl]methyl]-9-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97127207
9-[2-(3-methoxyphenoxy)ethyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97136238
9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72891706
9-(3-methylpyrazin-2-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139206
2-[[(2R)-oxolan-2-yl]methyl]-9-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97198032
9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97208445
9-(1-methylpyrrole-2-carbonyl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97123695
9-(1-methylimidazol-4-yl)sulfonyl-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97137035
9-(5-fluoropyrimidin-2-yl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97114635
9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97132816

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72918622) is 9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is CSCCCN1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1.
What is the InChIKey of 9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is CSVDLMBCEJVYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2S/c1-23-13-3-9-19-10-7-18(8-11-19)6-5-17(21)20(15-18)14-16-4-2-12-22-16/h16H,2-15H2,1H3.
What are the key properties of 9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 340.53 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72918622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).