N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide

C20H14ClN5O4 — CID 86957953

IUPACN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
SMILESO=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1cccc(-n2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C20H14ClN5O4/c21-14-6-4-12(5-7-14)19-23-17(30-25-19)11-22-20(29)13-2-1-3-15(10-13)26-18(28)9-8-16(27)24-26/h1-10H,11H2,(H,22,29)(H,24,27)
InChIKeyADYDIPXUMGMOIL-UHFFFAOYSA-N
MW423.82 g/mol
LogP2.16
Rot. Bonds5

About N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide (PubChem CID 86957953) has the molecular formula C20H14ClN5O4 and a molecular weight of 423.82 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
PubChem CID86957953
Molecular FormulaC20H14ClN5O4
Molecular Weight423.82 g/mol
Exact Mass423.07
IUPAC NameN-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
SMILESO=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1cccc(-n2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C20H14ClN5O4/c21-14-6-4-12(5-7-14)19-23-17(30-25-19)11-22-20(29)13-2-1-3-15(10-13)26-18(28)9-8-16(27)24-26/h1-10H,11H2,(H,22,29)(H,24,27)
InChIKeyADYDIPXUMGMOIL-UHFFFAOYSA-N
XLogP2.16
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]naphthalene-2-carboxamide
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2-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 4897476
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N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
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[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-fluorobenzoyl)amino]acetate
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CID 2991645
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylurea
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2-(4-chlorophenyl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
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2,6-dichloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide (CID 86957953) is N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide is O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1cccc(-n2[nH]c(=O)ccc2=O)c1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide?
The InChIKey is ADYDIPXUMGMOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O4/c21-14-6-4-12(5-7-14)19-23-17(30-25-19)11-22-20(29)13-2-1-3-15(10-13)26-18(28)9-8-16(27)24-26/h1-10H,11H2,(H,22,29)(H,24,27).
What are the key properties of N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide?
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide has a molecular weight of 423.82 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide is sourced from PubChem (CID 86957953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).