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

C20H26N4O6S — CID 3235759

IUPAC3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cc(OC)c1OC
InChIInChI=1S/C20H26N4O6S/c1-27-14-9-13(10-15(28-2)18(14)29-3)19(26)21-11-16-22-23-20(30-16)31-12-17(25)24-7-5-4-6-8-24/h9-10H,4-8,11-12H2,1-3H3,(H,21,26)
InChIKeyLEDNUBBKBZMBEB-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.13
Rot. Bonds9

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

3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 3235759) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID3235759
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Name3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cc(OC)c1OC
InChIInChI=1S/C20H26N4O6S/c1-27-14-9-13(10-15(28-2)18(14)29-3)19(26)21-11-16-22-23-20(30-16)31-12-17(25)24-7-5-4-6-8-24/h9-10H,4-8,11-12H2,1-3H3,(H,21,26)
InChIKeyLEDNUBBKBZMBEB-UHFFFAOYSA-N
XLogP2.13
TPSA116.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 3235759) is 3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCCCC3)o2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is LEDNUBBKBZMBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-27-14-9-13(10-15(28-2)18(14)29-3)19(26)21-11-16-22-23-20(30-16)31-12-17(25)24-7-5-4-6-8-24/h9-10H,4-8,11-12H2,1-3H3,(H,21,26).
What are the key properties of 3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 450.52 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 3235759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).