4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one

C21H19ClN6O2S — CID 112815193

IUPAC4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3noc(-c4ccsc4)n3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C21H19ClN6O2S/c22-19-17(12-23-28(21(19)29)16-4-2-1-3-5-16)27-9-7-26(8-10-27)13-18-24-20(30-25-18)15-6-11-31-14-15/h1-6,11-12,14H,7-10,13H2
InChIKeyUITGRMANLJLREI-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.32
Rot. Bonds5

About 4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one

4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 112815193) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is 4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
PubChem CID112815193
Molecular FormulaC21H19ClN6O2S
Molecular Weight454.94 g/mol
Exact Mass454.10
IUPAC Name4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
SMILESO=c1c(Cl)c(N2CCN(Cc3noc(-c4ccsc4)n3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C21H19ClN6O2S/c22-19-17(12-23-28(21(19)29)16-4-2-1-3-5-16)27-9-7-26(8-10-27)13-18-24-20(30-25-18)15-6-11-31-14-15/h1-6,11-12,14H,7-10,13H2
InChIKeyUITGRMANLJLREI-UHFFFAOYSA-N
XLogP3.32
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

4-chloro-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26044700
4-chloro-5-[4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 17434295
4-chloro-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 9172556
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656
4-chloro-2-phenyl-5-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazin-3-one
CID 133314120
3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
CID 112815198
1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carbaldehyde
CID 62654121
4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 75457249
4-chloro-5-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 133313381
3-thiophen-2-yl-5-[[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 112840492
4-chloro-5-[4-[(6-chloro-2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26504074
4-chloro-2-phenyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317828

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one (CID 112815193) is 4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one is O=c1c(Cl)c(N2CCN(Cc3noc(-c4ccsc4)n3)CC2)cnn1-c1ccccc1.
What is the InChIKey of 4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one?
The InChIKey is UITGRMANLJLREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c22-19-17(12-23-28(21(19)29)16-4-2-1-3-5-16)27-9-7-26(8-10-27)13-18-24-20(30-25-18)15-6-11-31-14-15/h1-6,11-12,14H,7-10,13H2.
What are the key properties of 4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one?
4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one has a molecular weight of 454.94 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenyl-5-[4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 112815193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).