2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one

C17H28N4O2S — CID 72846570

IUPAC2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCSCc1noc(CN2CCC3(CC2)CC(=O)N(CC(C)C)C3)n1
InChIInChI=1S/C17H28N4O2S/c1-13(2)9-21-12-17(8-16(21)22)4-6-20(7-5-17)10-15-18-14(11-24-3)19-23-15/h13H,4-12H2,1-3H3
InChIKeyKQOMMPBNZOSUGH-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.40
Rot. Bonds6

About 2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one

2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72846570) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is 2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID72846570
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCSCc1noc(CN2CCC3(CC2)CC(=O)N(CC(C)C)C3)n1
InChIInChI=1S/C17H28N4O2S/c1-13(2)9-21-12-17(8-16(21)22)4-6-20(7-5-17)10-15-18-14(11-24-3)19-23-15/h13H,4-12H2,1-3H3
InChIKeyKQOMMPBNZOSUGH-UHFFFAOYSA-N
XLogP2.40
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylpropyl)-8-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 97123980
(5S)-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 97141504
3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62691902
1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
CID 56888771
(5R)-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
CID 97149425
8-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(E)-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72905529
7-(2-hydroxyethyl)-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 86285913
2-ethyl-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70747573
4-[[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 72930130
(5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95708927
2-ethyl-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70761215
3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 124755478

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one (CID 72846570) is 2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one is CSCc1noc(CN2CCC3(CC2)CC(=O)N(CC(C)C)C3)n1.
What is the InChIKey of 2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is KQOMMPBNZOSUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-13(2)9-21-12-17(8-16(21)22)4-6-20(7-5-17)10-15-18-14(11-24-3)19-23-15/h13H,4-12H2,1-3H3.
What are the key properties of 2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one?
2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 352.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72846570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).