[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone

C13H19N3O2S — CID 124818725

IUPAC[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCCO[C@@H]1CSC2(C1)CN(C(=O)c1cnn(C)c1)C2
InChIInChI=1S/C13H19N3O2S/c1-3-18-11-4-13(19-7-11)8-16(9-13)12(17)10-5-14-15(2)6-10/h5-6,11H,3-4,7-9H2,1-2H3/t11-/m0/s1
InChIKeyOGRYTIMCCSRQLW-NSHDSACASA-N
MW281.38 g/mol
LogP1.16
Rot. Bonds3

About [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone

[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 124818725) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID124818725
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCCO[C@@H]1CSC2(C1)CN(C(=O)c1cnn(C)c1)C2
InChIInChI=1S/C13H19N3O2S/c1-3-18-11-4-13(19-7-11)8-16(9-13)12(17)10-5-14-15(2)6-10/h5-6,11H,3-4,7-9H2,1-2H3/t11-/m0/s1
InChIKeyOGRYTIMCCSRQLW-NSHDSACASA-N
XLogP1.16
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone (CID 124818725) is [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone is CCO[C@@H]1CSC2(C1)CN(C(=O)c1cnn(C)c1)C2.
What is the InChIKey of [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is OGRYTIMCCSRQLW-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-18-11-4-13(19-7-11)8-16(9-13)12(17)10-5-14-15(2)6-10/h5-6,11H,3-4,7-9H2,1-2H3/t11-/m0/s1.
What are the key properties of [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone?
[(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 281.38 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 124818725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).