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

C11H17N3O3S — CID 115438822

IUPAC4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCCc1nsc(NCC2(C(=O)O)CCOCC2)n1
InChIInChI=1S/C11H17N3O3S/c1-2-8-13-10(18-14-8)12-7-11(9(15)16)3-5-17-6-4-11/h2-7H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyZTZRGEKRTPZWJV-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.39
Rot. Bonds5

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

4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438822) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115438822
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCCc1nsc(NCC2(C(=O)O)CCOCC2)n1
InChIInChI=1S/C11H17N3O3S/c1-2-8-13-10(18-14-8)12-7-11(9(15)16)3-5-17-6-4-11/h2-7H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyZTZRGEKRTPZWJV-UHFFFAOYSA-N
XLogP1.39
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445540
3-ethyl-N-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 104705508
[1-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclopentyl]methanol
CID 115360719
N-[(1-cyclopropylcyclopropyl)methyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 103837652
4-[(2,1-benzothiazol-3-ylamino)methyl]oxane-4-carboxylic acid
CID 115438678
3-(3-ethyl-1,2,4-thiadiazol-5-yl)oxolane-3-carboxylic acid
CID 130545178
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[[(6-ethoxypyrazin-2-yl)amino]methyl]oxane-4-carboxylic acid
CID 115438674
[4-[[[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]amino]methyl]oxan-4-yl]methanol
CID 122565094
4-(3-ethyl-1,2,4-thiadiazol-5-yl)oxan-4-amine
CID 130545646
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxan-4-ol
CID 81130479

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid (CID 115438822) is 4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid is CCc1nsc(NCC2(C(=O)O)CCOCC2)n1.
What is the InChIKey of 4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is ZTZRGEKRTPZWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-2-8-13-10(18-14-8)12-7-11(9(15)16)3-5-17-6-4-11/h2-7H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid?
4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).