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

C9H15N3O2S — CID 65268355

IUPACmethyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate
SMILESCOC(=O)C(Nc1nc(C)ns1)C(C)C
InChIInChI=1S/C9H15N3O2S/c1-5(2)7(8(13)14-4)11-9-10-6(3)12-15-9/h5,7H,1-4H3,(H,10,11,12)
InChIKeyVQHBDYLDACRWLB-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.46
Rot. Bonds4

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

methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate (PubChem CID 65268355) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate
PubChem CID65268355
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Namemethyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate
SMILESCOC(=O)C(Nc1nc(C)ns1)C(C)C
InChIInChI=1S/C9H15N3O2S/c1-5(2)7(8(13)14-4)11-9-10-6(3)12-15-9/h5,7H,1-4H3,(H,10,11,12)
InChIKeyVQHBDYLDACRWLB-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanamide
CID 103894668
(2S)-3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
CID 122049683
N-(1-methoxypropan-2-yl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 65268030
2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569886
2-[[3-(1-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-3-methylbutanamide
CID 114268329
3-methyl-2-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,2-diamine
CID 65273090
methyl 2-[(4-acetyl-3-methyl-1,2-thiazol-5-yl)amino]-3-methylbutanoate
CID 79364176
methyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 113306936
3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid
CID 65267662
ethyl 5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 79364101
4-methoxy-3-N-(3-methyl-1,2,4-thiadiazol-5-yl)butane-1,3-diamine
CID 106154565
methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate
CID 65271392

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate (CID 65268355) is methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate is COC(=O)C(Nc1nc(C)ns1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate?
The InChIKey is VQHBDYLDACRWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-5(2)7(8(13)14-4)11-9-10-6(3)12-15-9/h5,7H,1-4H3,(H,10,11,12).
What are the key properties of methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate?
methyl 3-methyl-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate has a molecular weight of 229.30 g/mol, XLogP of 1.46, 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-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate is sourced from PubChem (CID 65268355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).