2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C10H13N3O4S2 — CID 61283764

IUPAC2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=O)C2CCOCC2)s1
InChIInChI=1S/C10H13N3O4S2/c14-7(15)5-18-10-13-12-9(19-10)11-8(16)6-1-3-17-4-2-6/h6H,1-5H2,(H,14,15)(H,11,12,16)
InChIKeyCWWSDXCPYBMAJJ-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.08
Rot. Bonds5

About 2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61283764) has the molecular formula C10H13N3O4S2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61283764
Molecular FormulaC10H13N3O4S2
Molecular Weight303.37 g/mol
Exact Mass303.03
IUPAC Name2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC(=O)C2CCOCC2)s1
InChIInChI=1S/C10H13N3O4S2/c14-7(15)5-18-10-13-12-9(19-10)11-8(16)6-1-3-17-4-2-6/h6H,1-5H2,(H,14,15)(H,11,12,16)
InChIKeyCWWSDXCPYBMAJJ-UHFFFAOYSA-N
XLogP1.08
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze 2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 43610450
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 75413098
2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284339
N-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 42667055
2-[[5-(cyclopropylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 64553874
2-[[5-[(2-methyloxolan-3-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 82728196
2-[[5-(morpholin-4-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283399
N-[5-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 1470505
N-[5-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3220484
2-[[5-[(2-methyloxolan-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114106555
N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 43816194
N-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 1470558

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61283764) is 2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NC(=O)C2CCOCC2)s1.
What is the InChIKey of 2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is CWWSDXCPYBMAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S2/c14-7(15)5-18-10-13-12-9(19-10)11-8(16)6-1-3-17-4-2-6/h6H,1-5H2,(H,14,15)(H,11,12,16).
What are the key properties of 2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 303.37 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61283764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).