2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one

C20H26N4O4S — CID 96556945

IUPAC2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)n2)cc1
InChIInChI=1S/C20H26N4O4S/c1-28-18-4-2-16(3-5-18)19-6-7-20(25)24(21-19)15-22-9-11-23(12-10-22)17-8-13-29(26,27)14-17/h2-7,17H,8-15H2,1H3/t17-/m0/s1
InChIKeyNZNGLHLYCLSVMI-KRWDZBQOSA-N
MW418.52 g/mol
LogP0.68
Rot. Bonds5

About 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one

2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one (PubChem CID 96556945) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
PubChem CID96556945
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)n2)cc1
InChIInChI=1S/C20H26N4O4S/c1-28-18-4-2-16(3-5-18)19-6-7-20(25)24(21-19)15-22-9-11-23(12-10-22)17-8-13-29(26,27)14-17/h2-7,17H,8-15H2,1H3/t17-/m0/s1
InChIKeyNZNGLHLYCLSVMI-KRWDZBQOSA-N
XLogP0.68
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one (CID 96556945) is 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one is COc1ccc(-c2ccc(=O)n(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)n2)cc1.
What is the InChIKey of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one?
The InChIKey is NZNGLHLYCLSVMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-28-18-4-2-16(3-5-18)19-6-7-20(25)24(21-19)15-22-9-11-23(12-10-22)17-8-13-29(26,27)14-17/h2-7,17H,8-15H2,1H3/t17-/m0/s1.
What are the key properties of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one?
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one has a molecular weight of 418.52 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 96556945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).