[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone

C17H22N2O4S — CID 124793674

IUPAC[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CC2(C1)[C@H](COCC1CC1)CCS2(=O)=O
InChIInChI=1S/C17H22N2O4S/c20-16(14-2-1-6-18-8-14)19-11-17(12-19)15(5-7-24(17,21)22)10-23-9-13-3-4-13/h1-2,6,8,13,15H,3-5,7,9-12H2/t15-/m0/s1
InChIKeyOLYFISIZWBMHDD-HNNXBMFYSA-N
MW350.44 g/mol
LogP1.14
Rot. Bonds5

About [(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone

[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone (PubChem CID 124793674) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is [(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone
PubChem CID124793674
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CC2(C1)[C@H](COCC1CC1)CCS2(=O)=O
InChIInChI=1S/C17H22N2O4S/c20-16(14-2-1-6-18-8-14)19-11-17(12-19)15(5-7-24(17,21)22)10-23-9-13-3-4-13/h1-2,6,8,13,15H,3-5,7,9-12H2/t15-/m0/s1
InChIKeyOLYFISIZWBMHDD-HNNXBMFYSA-N
XLogP1.14
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 124794690
[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(3-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155862050
[(8S)-8-(methoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 124817712
[5,5-dioxo-8-(pyridin-3-ylmethoxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone
CID 131657758
cyclobutyl-[8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 131669114
1-[(8R)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-(2-methylphenyl)ethanone
CID 124821417
(2,6-dimethyl-4-pyridinyl)-[8-(ethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 133143160
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
[(8S)-5,5-dioxo-8-(pyridin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyrimidin-4-ylmethanone
CID 124796018
[5,5-dioxo-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-(2-methylpyrazol-3-yl)methanone
CID 131658277

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone (CID 124793674) is [(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CC2(C1)[C@H](COCC1CC1)CCS2(=O)=O.
What is the InChIKey of [(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone?
The InChIKey is OLYFISIZWBMHDD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-16(14-2-1-6-18-8-14)19-11-17(12-19)15(5-7-24(17,21)22)10-23-9-13-3-4-13/h1-2,6,8,13,15H,3-5,7,9-12H2/t15-/m0/s1.
What are the key properties of [(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone?
[(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone has a molecular weight of 350.44 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-(cyclopropylmethoxymethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 124793674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).