methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate

C12H20N4O2S — CID 71863124

IUPACmethyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C12H20N4O2S/c1-10-13-12(19-14-10)16-8-6-15(7-9-16)5-3-4-11(17)18-2/h3-9H2,1-2H3
InChIKeyGWRKOEZLAVGRBA-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.92
Rot. Bonds5

About methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate

methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate (PubChem CID 71863124) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate
PubChem CID71863124
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Namemethyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCCN1CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C12H20N4O2S/c1-10-13-12(19-14-10)16-8-6-15(7-9-16)5-3-4-11(17)18-2/h3-9H2,1-2H3
InChIKeyGWRKOEZLAVGRBA-UHFFFAOYSA-N
XLogP0.92
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate (CID 71863124) is methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate is COC(=O)CCCN1CCN(c2nc(C)ns2)CC1.
What is the InChIKey of methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate?
The InChIKey is GWRKOEZLAVGRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-10-13-12(19-14-10)16-8-6-15(7-9-16)5-3-4-11(17)18-2/h3-9H2,1-2H3.
What are the key properties of methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate?
methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate has a molecular weight of 284.38 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]butanoate is sourced from PubChem (CID 71863124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).