4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one

C26H28N4O2S — CID 70880918

IUPAC4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESO=c1c(SCc2ccccc2)c(N2CCN(CC3C=COC3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C26H28N4O2S/c31-26-25(33-20-21-7-3-1-4-8-21)24(17-27-30(26)23-9-5-2-6-10-23)29-14-12-28(13-15-29)18-22-11-16-32-19-22/h1-11,16-17,22H,12-15,18-20H2
InChIKeyUDDVOFPYKRMPPR-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.81
Rot. Bonds7

About 4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one

4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one (PubChem CID 70880918) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
PubChem CID70880918
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
SMILESO=c1c(SCc2ccccc2)c(N2CCN(CC3C=COC3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C26H28N4O2S/c31-26-25(33-20-21-7-3-1-4-8-21)24(17-27-30(26)23-9-5-2-6-10-23)29-14-12-28(13-15-29)18-22-11-16-32-19-22/h1-11,16-17,22H,12-15,18-20H2
InChIKeyUDDVOFPYKRMPPR-UHFFFAOYSA-N
XLogP3.81
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-benzylpiperidin-4-yl)oxy-5-[4-[(4-methylcyclohex-2-en-1-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 25014606
4-chloro-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 9172556
4-chloro-2-phenyl-5-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 133317828
4-chloro-2-phenyl-5-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazin-3-one
CID 133314120
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656
5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one
CID 70881027
4-amino-2-phenyl-5-pyrrolidin-1-ylpyridazin-3-one;hydrochloride
CID 2842617
4-cyclopentyloxy-2-phenyl-5-[4-(pyridin-3-ylmethylsulfonyl)piperazin-1-yl]pyridazin-3-one
CID 53318377
4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 75457249
4-amino-2-phenyl-5-piperidin-1-ylpyridazin-3-one;hydrochloride
CID 2843288
4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 118350812
5-[4-[(4-amino-3-hydroxyphenyl)methylsulfanyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]-2-phenylpyridazin-3-one
CID 118351090

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one (CID 70880918) is 4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one is O=c1c(SCc2ccccc2)c(N2CCN(CC3C=COC3)CC2)cnn1-c1ccccc1.
What is the InChIKey of 4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
The InChIKey is UDDVOFPYKRMPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c31-26-25(33-20-21-7-3-1-4-8-21)24(17-27-30(26)23-9-5-2-6-10-23)29-14-12-28(13-15-29)18-22-11-16-32-19-22/h1-11,16-17,22H,12-15,18-20H2.
What are the key properties of 4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one?
4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one has a molecular weight of 460.60 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-5-[4-(2,3-dihydrofuran-3-ylmethyl)piperazin-1-yl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 70880918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).