3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid

C9H13N3O3S — CID 62032275

IUPAC3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid
SMILESCCc1nnsc1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C9H13N3O3S/c1-3-6-8(16-11-10-6)9(15)12(2)5-4-7(13)14/h3-5H2,1-2H3,(H,13,14)
InChIKeyCTYQKZLLPDNWSJ-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.65
Rot. Bonds5

About 3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid

3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid (PubChem CID 62032275) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid
PubChem CID62032275
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid
SMILESCCc1nnsc1C(=O)N(C)CCC(=O)O
InChIInChI=1S/C9H13N3O3S/c1-3-6-8(16-11-10-6)9(15)12(2)5-4-7(13)14/h3-5H2,1-2H3,(H,13,14)
InChIKeyCTYQKZLLPDNWSJ-UHFFFAOYSA-N
XLogP0.65
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid (CID 62032275) is 3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid is CCc1nnsc1C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid?
The InChIKey is CTYQKZLLPDNWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-3-6-8(16-11-10-6)9(15)12(2)5-4-7(13)14/h3-5H2,1-2H3,(H,13,14).
What are the key properties of 3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid?
3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid has a molecular weight of 243.29 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylthiadiazole-5-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 62032275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).