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

C12H19N3O4S2 — CID 9379407

IUPAC(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C12H19N3O4S2/c1-3-13-11(16)8(2)20-12-15-14-10(19-12)6-9-4-5-21(17,18)7-9/h8-9H,3-7H2,1-2H3,(H,13,16)/t8-,9-/m1/s1
InChIKeyFXGWDZOCJNCLHR-RKDXNWHRSA-N
MW333.44 g/mol
LogP0.66
Rot. Bonds6

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

(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide (PubChem CID 9379407) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
PubChem CID9379407
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C12H19N3O4S2/c1-3-13-11(16)8(2)20-12-15-14-10(19-12)6-9-4-5-21(17,18)7-9/h8-9H,3-7H2,1-2H3,(H,13,16)/t8-,9-/m1/s1
InChIKeyFXGWDZOCJNCLHR-RKDXNWHRSA-N
XLogP0.66
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9379373
(2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 9379423
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
(3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide
CID 9379388

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide?
The IUPAC name of (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide (CID 9379407) is (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide.
What is the SMILES notation for (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide?
The canonical SMILES for (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide is CCNC(=O)[C@@H](C)Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide?
The InChIKey is FXGWDZOCJNCLHR-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-3-13-11(16)8(2)20-12-15-14-10(19-12)6-9-4-5-21(17,18)7-9/h8-9H,3-7H2,1-2H3,(H,13,16)/t8-,9-/m1/s1.
What are the key properties of (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide?
(2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide has a molecular weight of 333.44 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide is sourced from PubChem (CID 9379407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).