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

C13H21N3O4S2 — CID 9379343

IUPACN-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC[C@@H](C)NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C13H21N3O4S2/c1-3-9(2)14-11(17)7-21-13-16-15-12(20-13)6-10-4-5-22(18,19)8-10/h9-10H,3-8H2,1-2H3,(H,14,17)/t9-,10+/m1/s1
InChIKeyLNKDFFLCWCXBMG-ZJUUUORDSA-N
MW347.46 g/mol
LogP1.05
Rot. Bonds7

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

N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 9379343) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID9379343
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC NameN-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC[C@@H](C)NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C13H21N3O4S2/c1-3-9(2)14-11(17)7-21-13-16-15-12(20-13)6-10-4-5-22(18,19)8-10/h9-10H,3-8H2,1-2H3,(H,14,17)/t9-,10+/m1/s1
InChIKeyLNKDFFLCWCXBMG-ZJUUUORDSA-N
XLogP1.05
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 9379343) is N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC[C@@H](C)NC(=O)CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is LNKDFFLCWCXBMG-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-3-9(2)14-11(17)7-21-13-16-15-12(20-13)6-10-4-5-22(18,19)8-10/h9-10H,3-8H2,1-2H3,(H,14,17)/t9-,10+/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 347.46 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 9379343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).