2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide

C22H19ClN4O4 — CID 10296916

IUPAC2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
SMILESCC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(Cl)c1
InChIInChI=1S/C22H19ClN4O4/c1-22(2,29)14-6-5-13(17(23)10-14)12-25-20(28)16-4-3-9-24-21(16)30-15-7-8-18-19(11-15)27-31-26-18/h3-11,29H,12H2,1-2H3,(H,25,28)
InChIKeyRJPFKJSDEAKFFH-UHFFFAOYSA-N
MW438.87 g/mol
LogP4.22
Rot. Bonds6

About 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide

2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 10296916) has the molecular formula C22H19ClN4O4 and a molecular weight of 438.87 g/mol. Its IUPAC name is 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID10296916
Molecular FormulaC22H19ClN4O4
Molecular Weight438.87 g/mol
Exact Mass438.11
IUPAC Name2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
SMILESCC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(Cl)c1
InChIInChI=1S/C22H19ClN4O4/c1-22(2,29)14-6-5-13(17(23)10-14)12-25-20(28)16-4-3-9-24-21(16)30-15-7-8-18-19(11-15)27-31-26-18/h3-11,29H,12H2,1-2H3,(H,25,28)
InChIKeyRJPFKJSDEAKFFH-UHFFFAOYSA-N
XLogP4.22
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[6-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 69207331
2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]methyl]pyridine-3-carboxamide
CID 10114387
2-(3-fluorophenoxy)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 22612370
N-[[4-(2-cyanopropan-2-yl)phenyl]methyl]-2-(2-methylbenzotriazol-5-yl)oxypyridine-3-carboxamide
CID 10180834
N-[(1R)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethyl]-2-(2-methylbenzotriazol-5-yl)oxypyridine-3-carboxamide
CID 10296399
N-[[3-chloro-5-(2-hydroxypropan-2-yl)thiophen-2-yl]methyl]-2-[(5-chloro-3-pyridinyl)oxy]pyridine-3-carboxamide
CID 22612343
2-(2,5-dichlorophenoxy)-N-[(2,4-dimethylphenyl)methyl]pyridine-3-carboxamide
CID 90878947
2-(2,4-difluorophenoxy)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 22612119
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 22610171
N-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenoxy)pyridine-3-carboxamide
CID 22612146
N-[[2-fluoro-4-[4-(3-hydroxy-3-methylbutan-2-yl)oxyphenyl]phenyl]methyl]-2-(4-fluorophenoxy)pyridine-3-carboxamide
CID 10208094
methyl 2-[4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]-2-methylpropanoate
CID 10159242

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide (CID 10296916) is 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide is CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)c(Cl)c1.
What is the InChIKey of 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is RJPFKJSDEAKFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4/c1-22(2,29)14-6-5-13(17(23)10-14)12-25-20(28)16-4-3-9-24-21(16)30-15-7-8-18-19(11-15)27-31-26-18/h3-11,29H,12H2,1-2H3,(H,25,28).
What are the key properties of 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide?
2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 438.87 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzoxadiazol-5-yloxy)-N-[[2-chloro-4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 10296916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).