[2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium

C15H24N3O3S+ — CID 3609962

IUPAC[2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium
SMILESCCCCCCC1CC(C)(C(=O)C[NH2+]c2nncs2)OC1=O
InChIInChI=1S/C15H23N3O3S/c1-3-4-5-6-7-11-8-15(2,21-13(11)20)12(19)9-16-14-18-17-10-22-14/h10-11H,3-9H2,1-2H3,(H,16,18)/p+1
InChIKeySKBKJNVKTVVHAV-UHFFFAOYSA-O
MW326.44 g/mol
LogP1.59
Rot. Bonds9

About [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium

[2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium (PubChem CID 3609962) has the molecular formula C15H24N3O3S+ and a molecular weight of 326.44 g/mol. Its IUPAC name is [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium.

Molecular Properties

Compound Name[2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium
PubChem CID3609962
Molecular FormulaC15H24N3O3S+
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC Name[2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium
SMILESCCCCCCC1CC(C)(C(=O)C[NH2+]c2nncs2)OC1=O
InChIInChI=1S/C15H23N3O3S/c1-3-4-5-6-7-11-8-15(2,21-13(11)20)12(19)9-16-14-18-17-10-22-14/h10-11H,3-9H2,1-2H3,(H,16,18)/p+1
InChIKeySKBKJNVKTVVHAV-UHFFFAOYSA-O
XLogP1.59
TPSA85.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium?
The IUPAC name of [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium (CID 3609962) is [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium.
What is the SMILES notation for [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium?
The canonical SMILES for [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium is CCCCCCC1CC(C)(C(=O)C[NH2+]c2nncs2)OC1=O.
What is the InChIKey of [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium?
The InChIKey is SKBKJNVKTVVHAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N3O3S/c1-3-4-5-6-7-11-8-15(2,21-13(11)20)12(19)9-16-14-18-17-10-22-14/h10-11H,3-9H2,1-2H3,(H,16,18)/p+1.
What are the key properties of [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium?
[2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium has a molecular weight of 326.44 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium is sourced from PubChem (CID 3609962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).