methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate

C12H17FN2O2S — CID 170950840

IUPACmethyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(CC2CN(CCCF)C2)s1
InChIInChI=1S/C12H17FN2O2S/c1-17-12(16)10-6-14-11(18-10)5-9-7-15(8-9)4-2-3-13/h6,9H,2-5,7-8H2,1H3
InChIKeyWELAYOUFZXPJLI-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.76
Rot. Bonds6

About methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate

methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 170950840) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
PubChem CID170950840
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Namemethyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(CC2CN(CCCF)C2)s1
InChIInChI=1S/C12H17FN2O2S/c1-17-12(16)10-6-14-11(18-10)5-9-7-15(8-9)4-2-3-13/h6,9H,2-5,7-8H2,1H3
InChIKeyWELAYOUFZXPJLI-UHFFFAOYSA-N
XLogP1.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate (CID 170950840) is methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(CC2CN(CCCF)C2)s1.
What is the InChIKey of methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is WELAYOUFZXPJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-17-12(16)10-6-14-11(18-10)5-9-7-15(8-9)4-2-3-13/h6,9H,2-5,7-8H2,1H3.
What are the key properties of methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate?
methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170950840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).