(3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane

C11H18N4O3S — CID 124520737

IUPAC(3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
SMILESCS(=O)(=O)N1CCC[C@]2(C[C@H](n3cnnc3)CO2)C1
InChIInChI=1S/C11H18N4O3S/c1-19(16,17)15-4-2-3-11(7-15)5-10(6-18-11)14-8-12-13-9-14/h8-10H,2-7H2,1H3/t10-,11-/m0/s1
InChIKeySNWPKEJDJGYXBE-QWRGUYRKSA-N
MW286.36 g/mol
LogP0.03
Rot. Bonds2

About (3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane

(3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane (PubChem CID 124520737) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is (3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
PubChem CID124520737
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name(3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
SMILESCS(=O)(=O)N1CCC[C@]2(C[C@H](n3cnnc3)CO2)C1
InChIInChI=1S/C11H18N4O3S/c1-19(16,17)15-4-2-3-11(7-15)5-10(6-18-11)14-8-12-13-9-14/h8-10H,2-7H2,1H3/t10-,11-/m0/s1
InChIKeySNWPKEJDJGYXBE-QWRGUYRKSA-N
XLogP0.03
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5R)-9-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 124521944
7-thiophen-2-ylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
CID 131659830
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97489493
N-(6-methylpyridazin-3-yl)-9-methylsulfonyl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131641336
(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155860677
7-benzyl-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
CID 134078908
(3S,5S)-7-methylsulfonyl-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 124521699
(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane
CID 97419673
(3S,5S)-9-ethylsulfonyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124519926
(3-imidazol-1-yl-1-oxa-9-azaspiro[4.5]decan-9-yl)-thiophen-3-ylmethanone
CID 134075043
(3R,5S)-9-ethylsulfonyl-3-(2-pyrrolidin-1-ylethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 97482295
(3S,5R)-3-(cyclopropylmethoxy)-N,N-dimethyl-1-oxa-9-azaspiro[4.5]decane-9-sulfonamide
CID 124802411

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane (CID 124520737) is (3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane is CS(=O)(=O)N1CCC[C@]2(C[C@H](n3cnnc3)CO2)C1.
What is the InChIKey of (3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is SNWPKEJDJGYXBE-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-19(16,17)15-4-2-3-11(7-15)5-10(6-18-11)14-8-12-13-9-14/h8-10H,2-7H2,1H3/t10-,11-/m0/s1.
What are the key properties of (3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane?
(3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 286.36 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-9-methylsulfonyl-3-(1,2,4-triazol-4-yl)-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 124520737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).