ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C18H27N3O2S — CID 118295215

IUPACethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(c4cscn4)CC3)C2)C1
InChIInChI=1S/C18H27N3O2S/c1-2-23-17(22)21-8-5-18(12-21)9-15(10-18)20-6-3-14(4-7-20)16-11-24-13-19-16/h11,13-15H,2-10,12H2,1H3
InChIKeyMYVAFZKHJKEZOW-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.33
Rot. Bonds3

About ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 118295215) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID118295215
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Nameethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(c4cscn4)CC3)C2)C1
InChIInChI=1S/C18H27N3O2S/c1-2-23-17(22)21-8-5-18(12-21)9-15(10-18)20-6-3-14(4-7-20)16-11-24-13-19-16/h11,13-15H,2-10,12H2,1H3
InChIKeyMYVAFZKHJKEZOW-UHFFFAOYSA-N
XLogP3.33
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 118295215) is ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(c4cscn4)CC3)C2)C1.
What is the InChIKey of ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is MYVAFZKHJKEZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-2-23-17(22)21-8-5-18(12-21)9-15(10-18)20-6-3-14(4-7-20)16-11-24-13-19-16/h11,13-15H,2-10,12H2,1H3.
What are the key properties of ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 349.50 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 118295215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).