6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one

C21H13ClN6O2S — CID 168893354

IUPAC6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one
SMILESO=c1ccc(-c2noc(-c3cccc(Cl)c3)n2)nn1Cc1cnc(-c2cccnc2)s1
InChIInChI=1S/C21H13ClN6O2S/c22-15-5-1-3-13(9-15)20-25-19(27-30-20)17-6-7-18(29)28(26-17)12-16-11-24-21(31-16)14-4-2-8-23-10-14/h1-11H,12H2
InChIKeyNMZMJNUINSUMMG-UHFFFAOYSA-N
MW448.90 g/mol
LogP4.18
Rot. Bonds5

About 6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one

6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one (PubChem CID 168893354) has the molecular formula C21H13ClN6O2S and a molecular weight of 448.90 g/mol. Its IUPAC name is 6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one
PubChem CID168893354
Molecular FormulaC21H13ClN6O2S
Molecular Weight448.90 g/mol
Exact Mass448.05
IUPAC Name6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one
SMILESO=c1ccc(-c2noc(-c3cccc(Cl)c3)n2)nn1Cc1cnc(-c2cccnc2)s1
InChIInChI=1S/C21H13ClN6O2S/c22-15-5-1-3-13(9-15)20-25-19(27-30-20)17-6-7-18(29)28(26-17)12-16-11-24-21(31-16)14-4-2-8-23-10-14/h1-11H,12H2
InChIKeyNMZMJNUINSUMMG-UHFFFAOYSA-N
XLogP4.18
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one?
The IUPAC name of 6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one (CID 168893354) is 6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one?
The canonical SMILES for 6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one is O=c1ccc(-c2noc(-c3cccc(Cl)c3)n2)nn1Cc1cnc(-c2cccnc2)s1.
What is the InChIKey of 6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one?
The InChIKey is NMZMJNUINSUMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN6O2S/c22-15-5-1-3-13(9-15)20-25-19(27-30-20)17-6-7-18(29)28(26-17)12-16-11-24-21(31-16)14-4-2-8-23-10-14/h1-11H,12H2.
What are the key properties of 6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one?
6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one has a molecular weight of 448.90 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-[(2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 168893354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).