(2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide

C13H21N3O5S2 — CID 9379423

IUPAC(2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](C)Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C13H21N3O5S2/c1-9(12(17)14-4-5-20-2)22-13-16-15-11(21-13)7-10-3-6-23(18,19)8-10/h9-10H,3-8H2,1-2H3,(H,14,17)/t9-,10-/m0/s1
InChIKeyBVAMJDVJAHMXOC-UWVGGRQHSA-N
MW363.46 g/mol
LogP0.29
Rot. Bonds8

About (2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide

(2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide (PubChem CID 9379423) has the molecular formula C13H21N3O5S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
PubChem CID9379423
Molecular FormulaC13H21N3O5S2
Molecular Weight363.46 g/mol
Exact Mass363.09
IUPAC Name(2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](C)Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C13H21N3O5S2/c1-9(12(17)14-4-5-20-2)22-13-16-15-11(21-13)7-10-3-6-23(18,19)8-10/h9-10H,3-8H2,1-2H3,(H,14,17)/t9-,10-/m0/s1
InChIKeyBVAMJDVJAHMXOC-UWVGGRQHSA-N
XLogP0.29
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide with MolForge

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Related Compounds

(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
CID 9379407
(2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9379373
(2S)-N-(2-methoxyethyl)-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9374472
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide
CID 43015538
N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9379343
1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 43015535
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 43015556
3-[[5-[1-(2,4-difluorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 51124147
(2R)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylpropanamide
CID 9389209
(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9379856
(3R)-3-[[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 9379393
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 9379419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide (CID 9379423) is (2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@H](C)Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of (2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is BVAMJDVJAHMXOC-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21N3O5S2/c1-9(12(17)14-4-5-20-2)22-13-16-15-11(21-13)7-10-3-6-23(18,19)8-10/h9-10H,3-8H2,1-2H3,(H,14,17)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?
(2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 363.46 g/mol, XLogP of 0.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 9379423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).