2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C14H21N3O3S — CID 131678360

IUPAC2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCC(C)N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O
InChIInChI=1S/C14H21N3O3S/c1-11(2)17-9-14(10-17)12(4-7-21(14,18)19)8-20-13-15-5-3-6-16-13/h3,5-6,11-12H,4,7-10H2,1-2H3
InChIKeyZMVNIIVAPOGABH-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.75
Rot. Bonds4

About 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 131678360) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID131678360
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCC(C)N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O
InChIInChI=1S/C14H21N3O3S/c1-11(2)17-9-14(10-17)12(4-7-21(14,18)19)8-20-13-15-5-3-6-16-13/h3,5-6,11-12H,4,7-10H2,1-2H3
InChIKeyZMVNIIVAPOGABH-UHFFFAOYSA-N
XLogP0.75
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 131658277
[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(5-methylfuran-2-yl)methanone
CID 131653564
2-[(2-fluorophenyl)methyl]-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
CID 155859793
[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155851376
2-methyl-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 133139969
(8S)-2-(pyridin-2-ylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124779549
2-(cyclopentylmethyl)-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 131655467
(8R)-2-cyclopentyl-8-(pyridin-2-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124779913
[8-[(4-methylpyrimidin-2-yl)oxymethyl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(1H-pyrazol-5-yl)methanone
CID 131671692
2-benzyl-8-[(3-fluoro-2-pyridinyl)oxymethyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 133136275
[(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
CID 124796018
8-(methoxymethyl)-2-(pyridin-3-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 131663196

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 131678360) is 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is CC(C)N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O.
What is the InChIKey of 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is ZMVNIIVAPOGABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11(2)17-9-14(10-17)12(4-7-21(14,18)19)8-20-13-15-5-3-6-16-13/h3,5-6,11-12H,4,7-10H2,1-2H3.
What are the key properties of 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 311.41 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 131678360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).