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

C9H12F3N3O2S — CID 107304304

IUPACmethyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
SMILESCOC(=O)C(Nc1nc(C(F)(F)F)ns1)C(C)C
InChIInChI=1S/C9H12F3N3O2S/c1-4(2)5(6(16)17-3)13-8-14-7(15-18-8)9(10,11)12/h4-5H,1-3H3,(H,13,14,15)
InChIKeyXOUNLWYLZGDVSW-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.17
Rot. Bonds4

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

methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate (PubChem CID 107304304) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
PubChem CID107304304
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Namemethyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
SMILESCOC(=O)C(Nc1nc(C(F)(F)F)ns1)C(C)C
InChIInChI=1S/C9H12F3N3O2S/c1-4(2)5(6(16)17-3)13-8-14-7(15-18-8)9(10,11)12/h4-5H,1-3H3,(H,13,14,15)
InChIKeyXOUNLWYLZGDVSW-UHFFFAOYSA-N
XLogP2.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate with MolForge

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Related Compounds

N-(1-ethoxy-3-methylbutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105807866
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304268
2-[[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304273
3-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304305
4-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
CID 107304306
2-Cyclopropyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetic acid
CID 107304321
2-Methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304393
3-Methoxy-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304405
2-Methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoic acid
CID 107304437
Methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]acetate
CID 107304678
Methyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107304713
Ethyl 2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 107304838

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate (CID 107304304) is methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate is COC(=O)C(Nc1nc(C(F)(F)F)ns1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate?
The InChIKey is XOUNLWYLZGDVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-4(2)5(6(16)17-3)13-8-14-7(15-18-8)9(10,11)12/h4-5H,1-3H3,(H,13,14,15).
What are the key properties of methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate?
methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate has a molecular weight of 283.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate is sourced from PubChem (CID 107304304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).