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

C13H19N3O4S2 — CID 9379373

IUPAC(2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)NC1CC1
InChIInChI=1S/C13H19N3O4S2/c1-8(12(17)14-10-2-3-10)21-13-16-15-11(20-13)6-9-4-5-22(18,19)7-9/h8-10H,2-7H2,1H3,(H,14,17)/t8-,9+/m0/s1
InChIKeyZVSJXFVKTKUSSQ-DTWKUNHWSA-N
MW345.45 g/mol
LogP0.81
Rot. Bonds6

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

(2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 9379373) has the molecular formula C13H19N3O4S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID9379373
Molecular FormulaC13H19N3O4S2
Molecular Weight345.45 g/mol
Exact Mass345.08
IUPAC Name(2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)NC1CC1
InChIInChI=1S/C13H19N3O4S2/c1-8(12(17)14-10-2-3-10)21-13-16-15-11(20-13)6-9-4-5-22(18,19)7-9/h8-10H,2-7H2,1H3,(H,14,17)/t8-,9+/m0/s1
InChIKeyZVSJXFVKTKUSSQ-DTWKUNHWSA-N
XLogP0.81
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)-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
(2S)-N-cyclopropyl-2-[[5-(piperidin-1-ium-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9374399
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
(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 (2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 9379373) is (2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)C(=O)NC1CC1.
What is the InChIKey of (2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is ZVSJXFVKTKUSSQ-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H19N3O4S2/c1-8(12(17)14-10-2-3-10)21-13-16-15-11(20-13)6-9-4-5-22(18,19)7-9/h8-10H,2-7H2,1H3,(H,14,17)/t8-,9+/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 345.45 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 9379373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).