3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C20H26N4O5S — CID 3244535

IUPAC3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCC(C)CC3)o2)cc1OC
InChIInChI=1S/C20H26N4O5S/c1-13-6-8-24(9-7-13)18(25)12-30-20-23-22-17(29-20)11-21-19(26)14-4-5-15(27-2)16(10-14)28-3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,26)
InChIKeyNZHMVHITAQSNBI-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.37
Rot. Bonds8

About 3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 3244535) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID3244535
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCC(C)CC3)o2)cc1OC
InChIInChI=1S/C20H26N4O5S/c1-13-6-8-24(9-7-13)18(25)12-30-20-23-22-17(29-20)11-21-19(26)14-4-5-15(27-2)16(10-14)28-3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,26)
InChIKeyNZHMVHITAQSNBI-UHFFFAOYSA-N
XLogP2.37
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.37
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-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 3244535) is 3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCC(C)CC3)o2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is NZHMVHITAQSNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-13-6-8-24(9-7-13)18(25)12-30-20-23-22-17(29-20)11-21-19(26)14-4-5-15(27-2)16(10-14)28-3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,26).
What are the key properties of 3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
3,4-dimethoxy-N-[[5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 434.52 g/mol, XLogP of 2.37, 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-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 3244535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).