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

C9H15N3O2S — CID 57228527

IUPACmethyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCOC(=O)Cc1nsc(NCC(C)C)n1
InChIInChI=1S/C9H15N3O2S/c1-6(2)5-10-9-11-7(12-15-9)4-8(13)14-3/h6H,4-5H2,1-3H3,(H,10,11,12)
InChIKeyBPUBBGBQFXZXFL-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.32
Rot. Bonds5

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

methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate (PubChem CID 57228527) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate
PubChem CID57228527
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Namemethyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCOC(=O)Cc1nsc(NCC(C)C)n1
InChIInChI=1S/C9H15N3O2S/c1-6(2)5-10-9-11-7(12-15-9)4-8(13)14-3/h6H,4-5H2,1-3H3,(H,10,11,12)
InChIKeyBPUBBGBQFXZXFL-UHFFFAOYSA-N
XLogP1.32
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(Butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 3317921
2-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304320
Methyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107304754
Ethyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 113943861
1-[5-(Propylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4275800
Methyl 2-[5-(2,2-dimethylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 21458527
Methyl 2-[5-(2-methylpropanoylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 67878623
1-[5-(2-Methylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 1132701
1-[5-(3-Methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4713653
1-[5-(3-Ethoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4713654
3-[(3-Methyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 65267483
Ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate
CID 65267490

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate (CID 57228527) is methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate is COC(=O)Cc1nsc(NCC(C)C)n1.
What is the InChIKey of methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate?
The InChIKey is BPUBBGBQFXZXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6(2)5-10-9-11-7(12-15-9)4-8(13)14-3/h6H,4-5H2,1-3H3,(H,10,11,12).
What are the key properties of methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate?
methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate has a molecular weight of 229.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate is sourced from PubChem (CID 57228527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).