N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide

C20H23N3O6 — CID 667406

IUPACN-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESCOc1cc(-c2noc(CCCC(=O)NCc3ccco3)n2)cc(OC)c1OC
InChIInChI=1S/C20H23N3O6/c1-25-15-10-13(11-16(26-2)19(15)27-3)20-22-18(29-23-20)8-4-7-17(24)21-12-14-6-5-9-28-14/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,21,24)
InChIKeyAPPYSOQEHIXVQY-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.99
Rot. Bonds10

About N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide

N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide (PubChem CID 667406) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
PubChem CID667406
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC NameN-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
SMILESCOc1cc(-c2noc(CCCC(=O)NCc3ccco3)n2)cc(OC)c1OC
InChIInChI=1S/C20H23N3O6/c1-25-15-10-13(11-16(26-2)19(15)27-3)20-22-18(29-23-20)8-4-7-17(24)21-12-14-6-5-9-28-14/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,21,24)
InChIKeyAPPYSOQEHIXVQY-UHFFFAOYSA-N
XLogP2.99
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The IUPAC name of N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide (CID 667406) is N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide is COc1cc(-c2noc(CCCC(=O)NCc3ccco3)n2)cc(OC)c1OC.
What is the InChIKey of N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
The InChIKey is APPYSOQEHIXVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-25-15-10-13(11-16(26-2)19(15)27-3)20-22-18(29-23-20)8-4-7-17(24)21-12-14-6-5-9-28-14/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,21,24).
What are the key properties of N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide?
N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide has a molecular weight of 401.42 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide is sourced from PubChem (CID 667406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).