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

C19H24N4O7S — CID 4114326

IUPAC3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1cc(C(=O)NCc2nnc(SCC(=O)N3CCOCC3)o2)cc(OC)c1OC
InChIInChI=1S/C19H24N4O7S/c1-26-13-8-12(9-14(27-2)17(13)28-3)18(25)20-10-15-21-22-19(30-15)31-11-16(24)23-4-6-29-7-5-23/h8-9H,4-7,10-11H2,1-3H3,(H,20,25)
InChIKeyJCRGUIGXPYFAGW-UHFFFAOYSA-N
MW452.49 g/mol
LogP0.98
Rot. Bonds9

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

3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 4114326) has the molecular formula C19H24N4O7S and a molecular weight of 452.49 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID4114326
Molecular FormulaC19H24N4O7S
Molecular Weight452.49 g/mol
Exact Mass452.14
IUPAC Name3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCOc1cc(C(=O)NCc2nnc(SCC(=O)N3CCOCC3)o2)cc(OC)c1OC
InChIInChI=1S/C19H24N4O7S/c1-26-13-8-12(9-14(27-2)17(13)28-3)18(25)20-10-15-21-22-19(30-15)31-11-16(24)23-4-6-29-7-5-23/h8-9H,4-7,10-11H2,1-3H3,(H,20,25)
InChIKeyJCRGUIGXPYFAGW-UHFFFAOYSA-N
XLogP0.98
TPSA125.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 4114326) is 3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is COc1cc(C(=O)NCc2nnc(SCC(=O)N3CCOCC3)o2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is JCRGUIGXPYFAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O7S/c1-26-13-8-12(9-14(27-2)17(13)28-3)18(25)20-10-15-21-22-19(30-15)31-11-16(24)23-4-6-29-7-5-23/h8-9H,4-7,10-11H2,1-3H3,(H,20,25).
What are the key properties of 3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 452.49 g/mol, XLogP of 0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 4114326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).