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

C9H15N3O2S — CID 65267490

IUPACethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C)ns1
InChIInChI=1S/C9H15N3O2S/c1-3-14-8(13)5-4-6-10-9-11-7(2)12-15-9/h3-6H2,1-2H3,(H,10,11,12)
InChIKeyFTCKEVGUNMJLRR-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.60
Rot. Bonds6

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

ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate (PubChem CID 65267490) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate
PubChem CID65267490
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Nameethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc(C)ns1
InChIInChI=1S/C9H15N3O2S/c1-3-14-8(13)5-4-6-10-9-11-7(2)12-15-9/h3-6H2,1-2H3,(H,10,11,12)
InChIKeyFTCKEVGUNMJLRR-UHFFFAOYSA-N
XLogP1.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]butanoate
CID 107304357
Ethyl 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoate
CID 113943861
Methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 57228527
Ethyl 2-[1-(3-methyl-1,2,4-thiadiazol-5-yl)azetidin-3-yl]acetate
CID 178522394
Ethyl 2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoate
CID 65267455
4-[(3-Methyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
CID 65267538
Ethyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoate
CID 65267601
Methyl 3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]propanoate
CID 65267805
N-(4-methoxybutyl)-3-methyl-1,2,4-thiadiazol-5-amine
CID 65267986
4-[(3-Methyl-1,2,4-thiadiazol-5-yl)amino]pentanoic acid
CID 65268244
3-(3-methoxypropyl)-N-propyl-1,2,4-thiadiazol-5-amine
CID 65268645
N-ethyl-3-(3-methoxypropyl)-1,2,4-thiadiazol-5-amine
CID 65269090

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate (CID 65267490) is ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate is CCOC(=O)CCCNc1nc(C)ns1.
What is the InChIKey of ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate?
The InChIKey is FTCKEVGUNMJLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-3-14-8(13)5-4-6-10-9-11-7(2)12-15-9/h3-6H2,1-2H3,(H,10,11,12).
What are the key properties of ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate?
ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate has a molecular weight of 229.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]butanoate is sourced from PubChem (CID 65267490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).