4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid

C13H19N3O4S — CID 115291629

IUPAC4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid
SMILESCC(C)(C)c1nnsc1C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H19N3O4S/c1-12(2,3)9-8(21-16-15-9)10(17)14-13(11(18)19)4-6-20-7-5-13/h4-7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyWWQOVIUBGWWNCU-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.20
Rot. Bonds3

About 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid

4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid (PubChem CID 115291629) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid
PubChem CID115291629
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid
SMILESCC(C)(C)c1nnsc1C(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H19N3O4S/c1-12(2,3)9-8(21-16-15-9)10(17)14-13(11(18)19)4-6-20-7-5-13/h4-7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyWWQOVIUBGWWNCU-UHFFFAOYSA-N
XLogP1.20
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid (CID 115291629) is 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid is CC(C)(C)c1nnsc1C(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid?
The InChIKey is WWQOVIUBGWWNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-12(2,3)9-8(21-16-15-9)10(17)14-13(11(18)19)4-6-20-7-5-13/h4-7H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid?
4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).