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

C17H25N3O2S — CID 118303335

IUPACmethyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCOC(=O)N1CCC2(CC(N3CCC(c4nccs4)CC3)C2)C1
InChIInChI=1S/C17H25N3O2S/c1-22-16(21)20-8-4-17(12-20)10-14(11-17)19-6-2-13(3-7-19)15-18-5-9-23-15/h5,9,13-14H,2-4,6-8,10-12H2,1H3
InChIKeyQLDZUCYVAUBRGV-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.94
Rot. Bonds2

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

methyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 118303335) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is methyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID118303335
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Namemethyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCOC(=O)N1CCC2(CC(N3CCC(c4nccs4)CC3)C2)C1
InChIInChI=1S/C17H25N3O2S/c1-22-16(21)20-8-4-17(12-20)10-14(11-17)19-6-2-13(3-7-19)15-18-5-9-23-15/h5,9,13-14H,2-4,6-8,10-12H2,1H3
InChIKeyQLDZUCYVAUBRGV-UHFFFAOYSA-N
XLogP2.94
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of methyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 118303335) is methyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for methyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for methyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is COC(=O)N1CCC2(CC(N3CCC(c4nccs4)CC3)C2)C1.
What is the InChIKey of methyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is QLDZUCYVAUBRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-22-16(21)20-8-4-17(12-20)10-14(11-17)19-6-2-13(3-7-19)15-18-5-9-23-15/h5,9,13-14H,2-4,6-8,10-12H2,1H3.
What are the key properties of methyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
methyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-thiazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 118303335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).