3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C18H22N4O5S — CID 4123696

IUPAC3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc1OC
InChIInChI=1S/C18H22N4O5S/c1-25-13-6-5-12(9-14(13)26-2)17(24)19-10-15-20-21-18(27-15)28-11-16(23)22-7-3-4-8-22/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,24)
InChIKeyFRDVXZWEHKUMAY-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.73
Rot. Bonds8

About 3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 4123696) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID4123696
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc1OC
InChIInChI=1S/C18H22N4O5S/c1-25-13-6-5-12(9-14(13)26-2)17(24)19-10-15-20-21-18(27-15)28-11-16(23)22-7-3-4-8-22/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,24)
InChIKeyFRDVXZWEHKUMAY-UHFFFAOYSA-N
XLogP1.73
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 4123696) is 3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCC3)o2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is FRDVXZWEHKUMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-25-13-6-5-12(9-14(13)26-2)17(24)19-10-15-20-21-18(27-15)28-11-16(23)22-7-3-4-8-22/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,19,24).
What are the key properties of 3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 406.46 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 4123696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).