6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile

C22H21N5O4 — CID 166905949

IUPAC6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
SMILESCc1c(CCN(CCO)Cc2nnc(-c3ccc(C#N)cn3)o2)ccc2c1COC2=O
InChIInChI=1S/C22H21N5O4/c1-14-16(3-4-17-18(14)13-30-22(17)29)6-7-27(8-9-28)12-20-25-26-21(31-20)19-5-2-15(10-23)11-24-19/h2-5,11,28H,6-9,12-13H2,1H3
InChIKeyOLWGDUYRSHRNLK-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.02
Rot. Bonds8

About 6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile

6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile (PubChem CID 166905949) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
PubChem CID166905949
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
SMILESCc1c(CCN(CCO)Cc2nnc(-c3ccc(C#N)cn3)o2)ccc2c1COC2=O
InChIInChI=1S/C22H21N5O4/c1-14-16(3-4-17-18(14)13-30-22(17)29)6-7-27(8-9-28)12-20-25-26-21(31-20)19-5-2-15(10-23)11-24-19/h2-5,11,28H,6-9,12-13H2,1H3
InChIKeyOLWGDUYRSHRNLK-UHFFFAOYSA-N
XLogP2.02
TPSA125.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile (CID 166905949) is 6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile is Cc1c(CCN(CCO)Cc2nnc(-c3ccc(C#N)cn3)o2)ccc2c1COC2=O.
What is the InChIKey of 6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?
The InChIKey is OLWGDUYRSHRNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-14-16(3-4-17-18(14)13-30-22(17)29)6-7-27(8-9-28)12-20-25-26-21(31-20)19-5-2-15(10-23)11-24-19/h2-5,11,28H,6-9,12-13H2,1H3.
What are the key properties of 6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?
6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 419.44 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[2-hydroxyethyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166905949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).