3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid

C11H19N3O2S — CID 65270469

IUPAC3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
SMILESCCCc1nsc(N(CC)C(C)CC(=O)O)n1
InChIInChI=1S/C11H19N3O2S/c1-4-6-9-12-11(17-13-9)14(5-2)8(3)7-10(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyPKLQSOIFSODQED-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.18
Rot. Bonds7

About 3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid

3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid (PubChem CID 65270469) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
PubChem CID65270469
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
SMILESCCCc1nsc(N(CC)C(C)CC(=O)O)n1
InChIInChI=1S/C11H19N3O2S/c1-4-6-9-12-11(17-13-9)14(5-2)8(3)7-10(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyPKLQSOIFSODQED-UHFFFAOYSA-N
XLogP2.18
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid (CID 65270469) is 3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid is CCCc1nsc(N(CC)C(C)CC(=O)O)n1.
What is the InChIKey of 3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
The InChIKey is PKLQSOIFSODQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-4-6-9-12-11(17-13-9)14(5-2)8(3)7-10(15)16/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid?
3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid has a molecular weight of 257.36 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-propyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 65270469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).