2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one

C17H22N4O4S2 — CID 121076895

IUPAC2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCC(C)(C(=O)N1CCN(S(C)(=O)=O)CC1)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C17H22N4O4S2/c1-17(2,16(23)19-8-10-20(11-9-19)27(3,24)25)21-15(22)7-6-13(18-21)14-5-4-12-26-14/h4-7,12H,8-11H2,1-3H3
InChIKeyBBZTYDYRXBDRKQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP0.81
Rot. Bonds4

About 2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one

2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 121076895) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID121076895
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Name2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCC(C)(C(=O)N1CCN(S(C)(=O)=O)CC1)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C17H22N4O4S2/c1-17(2,16(23)19-8-10-20(11-9-19)27(3,24)25)21-15(22)7-6-13(18-21)14-5-4-12-26-14/h4-7,12H,8-11H2,1-3H3
InChIKeyBBZTYDYRXBDRKQ-UHFFFAOYSA-N
XLogP0.81
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one (CID 121076895) is 2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one is CC(C)(C(=O)N1CCN(S(C)(=O)=O)CC1)n1nc(-c2cccs2)ccc1=O.
What is the InChIKey of 2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is BBZTYDYRXBDRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-17(2,16(23)19-8-10-20(11-9-19)27(3,24)25)21-15(22)7-6-13(18-21)14-5-4-12-26-14/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 410.52 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 121076895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).