ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate

C17H24N2O2S — CID 12900626

IUPACethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)C1CSC2(CCN(Cc3ccccc3)CC2)N1
InChIInChI=1S/C17H24N2O2S/c1-2-21-16(20)15-13-22-17(18-15)8-10-19(11-9-17)12-14-6-4-3-5-7-14/h3-7,15,18H,2,8-13H2,1H3
InChIKeyFFZGGNPDMYOPNY-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.25
Rot. Bonds4

About ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate

ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 12900626) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID12900626
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Nameethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)C1CSC2(CCN(Cc3ccccc3)CC2)N1
InChIInChI=1S/C17H24N2O2S/c1-2-21-16(20)15-13-22-17(18-15)8-10-19(11-9-17)12-14-6-4-3-5-7-14/h3-7,15,18H,2,8-13H2,1H3
InChIKeyFFZGGNPDMYOPNY-UHFFFAOYSA-N
XLogP2.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate (CID 12900626) is ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)C1CSC2(CCN(Cc3ccccc3)CC2)N1.
What is the InChIKey of ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is FFZGGNPDMYOPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-2-21-16(20)15-13-22-17(18-15)8-10-19(11-9-17)12-14-6-4-3-5-7-14/h3-7,15,18H,2,8-13H2,1H3.
What are the key properties of ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate?
ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 320.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-benzyl-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 12900626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).