(8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C14H23N3O3S — CID 124810214

IUPAC(8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCOC[C@@H]1CCS(=O)(=O)C12CN(Cc1cc(C)nn1C)C2
InChIInChI=1S/C14H23N3O3S/c1-11-6-13(16(2)15-11)7-17-9-14(10-17)12(8-20-3)4-5-21(14,18)19/h6,12H,4-5,7-10H2,1-3H3/t12-/m0/s1
InChIKeyNCYBZVBYOJEJKU-LBPRGKRZSA-N
MW313.42 g/mol
LogP0.36
Rot. Bonds4

About (8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

(8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 124810214) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name(8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID124810214
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESCOC[C@@H]1CCS(=O)(=O)C12CN(Cc1cc(C)nn1C)C2
InChIInChI=1S/C14H23N3O3S/c1-11-6-13(16(2)15-11)7-17-9-14(10-17)12(8-20-3)4-5-21(14,18)19/h6,12H,4-5,7-10H2,1-3H3/t12-/m0/s1
InChIKeyNCYBZVBYOJEJKU-LBPRGKRZSA-N
XLogP0.36
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(8R)-8-(cyclopropylmethoxymethyl)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124808398
8-(methoxymethyl)-2-(pyridin-3-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 131663196
(8R)-8-(methoxymethyl)-2-(pyridin-3-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124797580
8-(methoxymethyl)-2-[(2-methoxyphenyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 131638720
2-cyclobutyl-8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 91922335
(8S)-8-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124798157
[(8S)-8-(methoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 124817712
8-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155823722
(8S)-8-(ethoxymethyl)-2-(pyridin-4-ylmethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
CID 124870152
1-[(8R)-8-(methoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
CID 124822176
(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrolidine-3,4-diol
CID 79419332
(2,6-dimethyl-4-pyridinyl)-[8-(ethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 133143160

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of (8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 124810214) is (8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for (8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for (8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is COC[C@@H]1CCS(=O)(=O)C12CN(Cc1cc(C)nn1C)C2.
What is the InChIKey of (8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is NCYBZVBYOJEJKU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-11-6-13(16(2)15-11)7-17-9-14(10-17)12(8-20-3)4-5-21(14,18)19/h6,12H,4-5,7-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
(8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 313.42 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-8-(methoxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 124810214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).