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

C13H19N3O2S — CID 131692445

IUPAC(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone
SMILESCCOC1CSC2(C1)CN(C(=O)c1cn(C)cn1)C2
InChIInChI=1S/C13H19N3O2S/c1-3-18-10-4-13(19-6-10)7-16(8-13)12(17)11-5-15(2)9-14-11/h5,9-10H,3-4,6-8H2,1-2H3
InChIKeyGMTXPDWUSPBULO-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.16
Rot. Bonds3

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

(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone (PubChem CID 131692445) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone
PubChem CID131692445
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone
SMILESCCOC1CSC2(C1)CN(C(=O)c1cn(C)cn1)C2
InChIInChI=1S/C13H19N3O2S/c1-3-18-10-4-13(19-6-10)7-16(8-13)12(17)11-5-15(2)9-14-11/h5,9-10H,3-4,6-8H2,1-2H3
InChIKeyGMTXPDWUSPBULO-UHFFFAOYSA-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 (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone?
The IUPAC name of (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone (CID 131692445) is (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone is CCOC1CSC2(C1)CN(C(=O)c1cn(C)cn1)C2.
What is the InChIKey of (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone?
The InChIKey is GMTXPDWUSPBULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-3-18-10-4-13(19-6-10)7-16(8-13)12(17)11-5-15(2)9-14-11/h5,9-10H,3-4,6-8H2,1-2H3.
What are the key properties of (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone?
(7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-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 (7-ethoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 131692445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).