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

C12H19N3O4S2 — CID 9388940

IUPACN-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C12H19N3O4S2/c1-3-8(2)13-10(16)6-20-12-15-14-11(19-12)9-4-5-21(17,18)7-9/h8-9H,3-7H2,1-2H3,(H,13,16)/t8-,9+/m0/s1
InChIKeyLGRCUBPFZGACMB-DTWKUNHWSA-N
MW333.44 g/mol
LogP0.98
Rot. Bonds6

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

N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 9388940) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID9388940
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC NameN-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C12H19N3O4S2/c1-3-8(2)13-10(16)6-20-12-15-14-11(19-12)9-4-5-21(17,18)7-9/h8-9H,3-7H2,1-2H3,(H,13,16)/t8-,9+/m0/s1
InChIKeyLGRCUBPFZGACMB-DTWKUNHWSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 9388940) is N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC[C@H](C)NC(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is LGRCUBPFZGACMB-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-3-8(2)13-10(16)6-20-12-15-14-11(19-12)9-4-5-21(17,18)7-9/h8-9H,3-7H2,1-2H3,(H,13,16)/t8-,9+/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 333.44 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 9388940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).