(2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C14H24N4O4S — CID 97452248

IUPAC(2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCCCS(=O)(=O)N1CCOC[C@@]2(CC[C@H](Cn3cncn3)O2)C1
InChIInChI=1S/C14H24N4O4S/c1-2-7-23(19,20)18-5-6-21-10-14(9-18)4-3-13(22-14)8-17-12-15-11-16-17/h11-13H,2-10H2,1H3/t13-,14-/m1/s1
InChIKeyWSSMCFQTGAOPSU-ZIAGYGMSSA-N
MW344.44 g/mol
LogP0.27
Rot. Bonds5

About (2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

(2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 97452248) has the molecular formula C14H24N4O4S and a molecular weight of 344.44 g/mol. Its IUPAC name is (2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID97452248
Molecular FormulaC14H24N4O4S
Molecular Weight344.44 g/mol
Exact Mass344.15
IUPAC Name(2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCCCS(=O)(=O)N1CCOC[C@@]2(CC[C@H](Cn3cncn3)O2)C1
InChIInChI=1S/C14H24N4O4S/c1-2-7-23(19,20)18-5-6-21-10-14(9-18)4-3-13(22-14)8-17-12-15-11-16-17/h11-13H,2-10H2,1H3/t13-,14-/m1/s1
InChIKeyWSSMCFQTGAOPSU-ZIAGYGMSSA-N
XLogP0.27
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethylsulfonyl-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131656776
(2R,5R)-7-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97385934
7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 134078407
(6-methyl-3-pyridinyl)-[(2S,5S)-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452200
7-benzyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155826406
[(2R)-oxolan-2-yl]-[(2R,5S)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452142
[(2S)-oxolan-2-yl]-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 133140308
furan-3-yl-[(2S,5S)-2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 97452069
(2-methylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134079522
(2,5-dimethylfuran-3-yl)-[2-(pyrazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 134078403
1-[(4,4-dimethyloxetan-2-yl)methyl]-1,2,4-triazole
CID 67791758
(2R,5S)-2-(morpholin-4-ylmethyl)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 97375510

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of (2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 97452248) is (2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for (2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for (2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is CCCS(=O)(=O)N1CCOC[C@@]2(CC[C@H](Cn3cncn3)O2)C1.
What is the InChIKey of (2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is WSSMCFQTGAOPSU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H24N4O4S/c1-2-7-23(19,20)18-5-6-21-10-14(9-18)4-3-13(22-14)8-17-12-15-11-16-17/h11-13H,2-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
(2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 344.44 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-7-propylsulfonyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 97452248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).