3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

C22H16Cl2N4O3 — CID 91590500

IUPAC3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccc(-c2cccnc2)c1)c1nc(Cc2cc(Cl)c(O)c(Cl)c2)no1
InChIInChI=1S/C22H16Cl2N4O3/c23-17-8-14(9-18(24)20(17)29)10-19-27-22(31-28-19)21(30)26-11-13-3-1-4-15(7-13)16-5-2-6-25-12-16/h1-9,12,29H,10-11H2,(H,26,30)
InChIKeyLZPDBSZRBJHLQC-UHFFFAOYSA-N
MW455.30 g/mol
LogP4.66
Rot. Bonds6

About 3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide

3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 91590500) has the molecular formula C22H16Cl2N4O3 and a molecular weight of 455.30 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID91590500
Molecular FormulaC22H16Cl2N4O3
Molecular Weight455.30 g/mol
Exact Mass454.06
IUPAC Name3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCc1cccc(-c2cccnc2)c1)c1nc(Cc2cc(Cl)c(O)c(Cl)c2)no1
InChIInChI=1S/C22H16Cl2N4O3/c23-17-8-14(9-18(24)20(17)29)10-19-27-22(31-28-19)21(30)26-11-13-3-1-4-15(7-13)16-5-2-6-25-12-16/h1-9,12,29H,10-11H2,(H,26,30)
InChIKeyLZPDBSZRBJHLQC-UHFFFAOYSA-N
XLogP4.66
TPSA101.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-2-yloxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 91104503
N-[(3-methoxyphenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 22521077
N-[(3-pyridin-3-ylphenyl)methyl]pyrimidine-4-carboxamide
CID 70978537
N-[(2-chlorophenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 22521078
3-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 70919645
3-[(4-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5297003
3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133770
3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083090
N-[2-(4-chlorophenyl)ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 22521072
3-[(2-acetamidophenoxy)methyl]-N-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 45495301
3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175290
3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082926

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 91590500) is 3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCc1cccc(-c2cccnc2)c1)c1nc(Cc2cc(Cl)c(O)c(Cl)c2)no1.
What is the InChIKey of 3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LZPDBSZRBJHLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O3/c23-17-8-14(9-18(24)20(17)29)10-19-27-22(31-28-19)21(30)26-11-13-3-1-4-15(7-13)16-5-2-6-25-12-16/h1-9,12,29H,10-11H2,(H,26,30).
What are the key properties of 3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 455.30 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-4-hydroxyphenyl)methyl]-N-[(3-pyridin-3-ylphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 91590500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).