2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide

C18H23N3O4S2 — CID 43015538

IUPAC2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide
SMILESCCN(C(=O)C(C)Sc1nnc(CC2CCS(=O)(=O)C2)o1)c1ccccc1
InChIInChI=1S/C18H23N3O4S2/c1-3-21(15-7-5-4-6-8-15)17(22)13(2)26-18-20-19-16(25-18)11-14-9-10-27(23,24)12-14/h4-8,13-14H,3,9-12H2,1-2H3
InChIKeyCWHXCQICHQZOHS-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.58
Rot. Bonds7

About 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide

2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide (PubChem CID 43015538) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide
PubChem CID43015538
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide
SMILESCCN(C(=O)C(C)Sc1nnc(CC2CCS(=O)(=O)C2)o1)c1ccccc1
InChIInChI=1S/C18H23N3O4S2/c1-3-21(15-7-5-4-6-8-15)17(22)13(2)26-18-20-19-16(25-18)11-14-9-10-27(23,24)12-14/h4-8,13-14H,3,9-12H2,1-2H3
InChIKeyCWHXCQICHQZOHS-UHFFFAOYSA-N
XLogP2.58
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide?
The IUPAC name of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide (CID 43015538) is 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide.
What is the SMILES notation for 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide?
The canonical SMILES for 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide is CCN(C(=O)C(C)Sc1nnc(CC2CCS(=O)(=O)C2)o1)c1ccccc1.
What is the InChIKey of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide?
The InChIKey is CWHXCQICHQZOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-3-21(15-7-5-4-6-8-15)17(22)13(2)26-18-20-19-16(25-18)11-14-9-10-27(23,24)12-14/h4-8,13-14H,3,9-12H2,1-2H3.
What are the key properties of 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide?
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide has a molecular weight of 409.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide is sourced from PubChem (CID 43015538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).