(5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C13H20N4O3S — CID 95708927

IUPAC(5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCSCc1noc(CN2CCC[C@]3(C2)CN(C)C(=O)O3)n1
InChIInChI=1S/C13H20N4O3S/c1-16-8-13(19-12(16)18)4-3-5-17(9-13)6-11-14-10(7-21-2)15-20-11/h3-9H2,1-2H3/t13-/m1/s1
InChIKeyWBCTXLATVHVPEP-CYBMUJFWSA-N
MW312.40 g/mol
LogP1.35
Rot. Bonds4

About (5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

(5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 95708927) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is (5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID95708927
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name(5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCSCc1noc(CN2CCC[C@]3(C2)CN(C)C(=O)O3)n1
InChIInChI=1S/C13H20N4O3S/c1-16-8-13(19-12(16)18)4-3-5-17(9-13)6-11-14-10(7-21-2)15-20-11/h3-9H2,1-2H3/t13-/m1/s1
InChIKeyWBCTXLATVHVPEP-CYBMUJFWSA-N
XLogP1.35
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one with MolForge

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Related Compounds

(5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95717715
(5R)-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
CID 97149425
7-(2-hydroxyethyl)-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 86285913
(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
(2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane
CID 124757493
3-methyl-8-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70750009
3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62691902
(5R)-9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99927907
9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77080100
9-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56899423
2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72846570
1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
CID 56888771

Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of (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) is (5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is CSCc1noc(CN2CCC[C@]3(C2)CN(C)C(=O)O3)n1.
What is the InChIKey of (5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is WBCTXLATVHVPEP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-16-8-13(19-12(16)18)4-3-5-17(9-13)6-11-14-10(7-21-2)15-20-11/h3-9H2,1-2H3/t13-/m1/s1.
What are the key properties of (5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
(5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 312.40 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 95708927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).