2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one

C19H24N4O3S — CID 94663619

IUPAC2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one
SMILESO=c1ccc(-c2ccccc2)nn1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H24N4O3S/c24-19-7-6-18(16-4-2-1-3-5-16)20-23(19)15-21-9-11-22(12-10-21)17-8-13-27(25,26)14-17/h1-7,17H,8-15H2/t17-/m1/s1
InChIKeyKXUIKZDKVVEMGF-QGZVFWFLSA-N
MW388.49 g/mol
LogP0.67
Rot. Bonds4

About 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one

2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one (PubChem CID 94663619) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one
PubChem CID94663619
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one
SMILESO=c1ccc(-c2ccccc2)nn1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H24N4O3S/c24-19-7-6-18(16-4-2-1-3-5-16)20-23(19)15-21-9-11-22(12-10-21)17-8-13-27(25,26)14-17/h1-7,17H,8-15H2/t17-/m1/s1
InChIKeyKXUIKZDKVVEMGF-QGZVFWFLSA-N
XLogP0.67
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one (CID 94663619) is 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one is O=c1ccc(-c2ccccc2)nn1CN1CCN([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one?
The InChIKey is KXUIKZDKVVEMGF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H24N4O3S/c24-19-7-6-18(16-4-2-1-3-5-16)20-23(19)15-21-9-11-22(12-10-21)17-8-13-27(25,26)14-17/h1-7,17H,8-15H2/t17-/m1/s1.
What are the key properties of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one?
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one has a molecular weight of 388.49 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 94663619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).