methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate

C9H15N3O2S — CID 65271392

IUPACmethyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(C(C)C)ns1
InChIInChI=1S/C9H15N3O2S/c1-5(2)7-11-9(15-12-7)10-6(3)8(13)14-4/h5-6H,1-4H3,(H,10,11,12)
InChIKeyBJTQYXKKZUJDSS-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.63
Rot. Bonds4

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

methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate (PubChem CID 65271392) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate
PubChem CID65271392
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Namemethyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(C(C)C)ns1
InChIInChI=1S/C9H15N3O2S/c1-5(2)7-11-9(15-12-7)10-6(3)8(13)14-4/h5-6H,1-4H3,(H,10,11,12)
InChIKeyBJTQYXKKZUJDSS-UHFFFAOYSA-N
XLogP1.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate?
The IUPAC name of methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate (CID 65271392) is methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate is COC(=O)C(C)Nc1nc(C(C)C)ns1.
What is the InChIKey of methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate?
The InChIKey is BJTQYXKKZUJDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-5(2)7-11-9(15-12-7)10-6(3)8(13)14-4/h5-6H,1-4H3,(H,10,11,12).
What are the key properties of methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate?
methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate has a molecular weight of 229.30 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate is sourced from PubChem (CID 65271392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).