3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one

C15H23N3O3S — CID 3609963

IUPAC3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
SMILESCCCCCCC1CC(C)(C(=O)CNc2nncs2)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)
InChIKeySKBKJNVKTVVHAV-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.81
Rot. Bonds9

About 3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one

3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one (PubChem CID 3609963) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one.

Molecular Properties

Compound Name3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
PubChem CID3609963
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
SMILESCCCCCCC1CC(C)(C(=O)CNc2nncs2)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)
InChIKeySKBKJNVKTVVHAV-UHFFFAOYSA-N
XLogP2.81
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-Hexyl-2-methyl-5-oxo-tetrahydro-furan-2-yl)-2-oxo-ethyl]-[1,3,4]thiadiazol-2-yl-ammonium
CID 12005586
[2-(4-Hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium
CID 3609962
(3R,5R)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
CID 776755
(3R,5S)-5-methyl-3-propyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
CID 776758
(3S,5R)-3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
CID 1607503
(3R,5R)-3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
CID 1607504
(3S,5S)-3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
CID 1607505
(3R,5S)-3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
CID 1607506
(3S,5R)-5-methyl-3-pentyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
CID 1634632
(3R,5R)-5-methyl-3-pentyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
CID 1634633
(3S,5S)-5-methyl-3-pentyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
CID 1634634
(3R,5S)-5-methyl-3-pentyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one
CID 1634635

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one?
The IUPAC name of 3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one (CID 3609963) is 3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one.
What is the SMILES notation for 3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one?
The canonical SMILES for 3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one is CCCCCCC1CC(C)(C(=O)CNc2nncs2)OC1=O.
What is the InChIKey of 3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one?
The InChIKey is SKBKJNVKTVVHAV-UHFFFAOYSA-N. 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).
What are the key properties of 3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one?
3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one has a molecular weight of 325.43 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-methyl-5-[2-(1,3,4-thiadiazol-2-ylamino)acetyl]oxolan-2-one is sourced from PubChem (CID 3609963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).