methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate

C12H19N3O4S — CID 65274645

IUPACmethyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C12H19N3O4S/c1-12(2,3)10-13-11(20-14-10)15(6-8(16)18-4)7-9(17)19-5/h6-7H2,1-5H3
InChIKeyLIKAJHDYUPEEAX-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.99
Rot. Bonds5

About methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 65274645) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID65274645
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Namemethyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C12H19N3O4S/c1-12(2,3)10-13-11(20-14-10)15(6-8(16)18-4)7-9(17)19-5/h6-7H2,1-5H3
InChIKeyLIKAJHDYUPEEAX-UHFFFAOYSA-N
XLogP0.99
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate (CID 65274645) is methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)c1nc(C(C)(C)C)ns1.
What is the InChIKey of methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is LIKAJHDYUPEEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-12(2,3)10-13-11(20-14-10)15(6-8(16)18-4)7-9(17)19-5/h6-7H2,1-5H3.
What are the key properties of methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 301.37 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 65274645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).