2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

C12H19N3O5S2 — CID 9388951

IUPAC2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C12H19N3O5S2/c1-19-5-2-4-13-10(16)7-21-12-15-14-11(20-12)9-3-6-22(17,18)8-9/h9H,2-8H2,1H3,(H,13,16)/t9-/m1/s1
InChIKeyYZNQRSNWCOYVED-SECBINFHSA-N
MW349.43 g/mol
LogP0.22
Rot. Bonds8

About 2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 9388951) has the molecular formula C12H19N3O5S2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
PubChem CID9388951
Molecular FormulaC12H19N3O5S2
Molecular Weight349.43 g/mol
Exact Mass349.08
IUPAC Name2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C12H19N3O5S2/c1-19-5-2-4-13-10(16)7-21-12-15-14-11(20-12)9-3-6-22(17,18)8-9/h9H,2-8H2,1H3,(H,13,16)/t9-/m1/s1
InChIKeyYZNQRSNWCOYVED-SECBINFHSA-N
XLogP0.22
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 9373561
N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9388940
N-[(2R)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9388932
2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 45352371
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 9388994
N-[(4-chlorophenyl)methyl]-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 45351912
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 9389633
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 124828487
N-(3-methoxypropyl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24574331
ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699770
2-[[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 9377450
3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-ol
CID 9389121

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (CID 9388951) is 2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of 2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
The InChIKey is YZNQRSNWCOYVED-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3O5S2/c1-19-5-2-4-13-10(16)7-21-12-15-14-11(20-12)9-3-6-22(17,18)8-9/h9H,2-8H2,1H3,(H,13,16)/t9-/m1/s1.
What are the key properties of 2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 349.43 g/mol, XLogP of 0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 9388951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).