methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate

C11H17N3O3S — CID 43949441

IUPACmethyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate
SMILESCOC(=O)COc1nsnc1N1CCCCCC1
InChIInChI=1S/C11H17N3O3S/c1-16-9(15)8-17-11-10(12-18-13-11)14-6-4-2-3-5-7-14/h2-8H2,1H3
InChIKeyZDSBYBASKDFGGB-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.47
Rot. Bonds4

About methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate

methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate (PubChem CID 43949441) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate
PubChem CID43949441
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Namemethyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate
SMILESCOC(=O)COc1nsnc1N1CCCCCC1
InChIInChI=1S/C11H17N3O3S/c1-16-9(15)8-17-11-10(12-18-13-11)14-6-4-2-3-5-7-14/h2-8H2,1H3
InChIKeyZDSBYBASKDFGGB-UHFFFAOYSA-N
XLogP1.47
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate?
The IUPAC name of methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate (CID 43949441) is methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate is COC(=O)COc1nsnc1N1CCCCCC1.
What is the InChIKey of methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate?
The InChIKey is ZDSBYBASKDFGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-16-9(15)8-17-11-10(12-18-13-11)14-6-4-2-3-5-7-14/h2-8H2,1H3.
What are the key properties of methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate?
methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate has a molecular weight of 271.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(azepan-1-yl)-1,2,5-thiadiazol-3-yl]oxy]acetate is sourced from PubChem (CID 43949441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).