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

C29H30N4O2S — CID 121076854

IUPAC2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCC(C)(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C29H30N4O2S/c1-29(2,33-26(34)16-15-24(30-33)25-14-9-21-36-25)28(35)32-19-17-31(18-20-32)27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-16,21,27H,17-20H2,1-2H3
InChIKeyNKBOGQKGUOFVKO-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.64
Rot. Bonds6

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

2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 121076854) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID121076854
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC Name2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCC(C)(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nc(-c2cccs2)ccc1=O
InChIInChI=1S/C29H30N4O2S/c1-29(2,33-26(34)16-15-24(30-33)25-14-9-21-36-25)28(35)32-19-17-31(18-20-32)27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-16,21,27H,17-20H2,1-2H3
InChIKeyNKBOGQKGUOFVKO-UHFFFAOYSA-N
XLogP4.64
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one with MolForge

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Related Compounds

2-[2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one
CID 121076895
2-[2-methyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
CID 121076833
2-[2-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-yl]-6-thiophen-2-ylpyridazin-3-one
CID 121076822
N-(4,6-dimethylpyrimidin-2-yl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076950
2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 7443510
2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1-phenylethyl)propanamide
CID 121076577
2-arsanyl-1-(4-benzhydrylpiperazin-1-yl)-2-methyl-3,3-diphenylpropan-1-one
CID 173160090
(4-benzhydrylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1154208
N-(2-ethoxyphenyl)-2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076772
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 34530465
2-methyl-N-(3-methyl-2-pyridinyl)-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)propanamide
CID 121076759
2-methyl-2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(4-sulfamoylphenyl)propanamide
CID 121076871

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one (CID 121076854) is 2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one is CC(C)(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nc(-c2cccs2)ccc1=O.
What is the InChIKey of 2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is NKBOGQKGUOFVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c1-29(2,33-26(34)16-15-24(30-33)25-14-9-21-36-25)28(35)32-19-17-31(18-20-32)27(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-16,21,27H,17-20H2,1-2H3.
What are the key properties of 2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one?
2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 498.65 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzhydrylpiperazin-1-yl)-2-methyl-1-oxopropan-2-yl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 121076854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).