2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid

C21H25N5O5 — CID 166598214

IUPAC2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid
SMILESCNC(=O)CC1C(=O)NCCN1C(=O)c1ccc(-c2nncc(C)c2C)cc1.O=CO
InChIInChI=1S/C20H23N5O3.CH2O2/c1-12-11-23-24-18(13(12)2)14-4-6-15(7-5-14)20(28)25-9-8-22-19(27)16(25)10-17(26)21-3;2-1-3/h4-7,11,16H,8-10H2,1-3H3,(H,21,26)(H,22,27);1H,(H,2,3)
InChIKeyYTIDEVONQFKHQU-UHFFFAOYSA-N
MW427.46 g/mol
LogP0.54
Rot. Bonds4

About 2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid

2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid (PubChem CID 166598214) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid.

Molecular Properties

Compound Name2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid
PubChem CID166598214
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid
SMILESCNC(=O)CC1C(=O)NCCN1C(=O)c1ccc(-c2nncc(C)c2C)cc1.O=CO
InChIInChI=1S/C20H23N5O3.CH2O2/c1-12-11-23-24-18(13(12)2)14-4-6-15(7-5-14)20(28)25-9-8-22-19(27)16(25)10-17(26)21-3;2-1-3/h4-7,11,16H,8-10H2,1-3H3,(H,21,26)(H,22,27);1H,(H,2,3)
InChIKeyYTIDEVONQFKHQU-UHFFFAOYSA-N
XLogP0.54
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1-(3-cyanobenzoyl)-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95394317
2-[1-[3-(2-fluoro-4-hydroxyphenyl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 121496108
N-methyl-2-[1-(2-methylsulfanylbenzoyl)-3-oxopiperazin-2-yl]acetamide
CID 91768233
2-[1-(4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032410
2-[1-(2,6-dimethylquinoline-4-carbonyl)-3-oxopiperazin-2-yl]-N-methylacetamide
CID 70714121
4-[4-(1,5-dimethylpyrazol-4-yl)benzoyl]-3-(2-hydroxyethyl)piperazin-2-one
CID 122565613
2-[1-(3,4-dimethylbenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 2813215
2-[(2S)-1-(3,5-dimethoxybenzoyl)-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 41281853
2-[(2R)-1-(4-chlorobenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6975965
(3S)-3-ethyl-4-[4-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]benzoyl]piperazin-2-one
CID 125437778
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063
2-[2-(methylamino)-2-oxoethyl]-3-oxo-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 119074318

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid?
The IUPAC name of 2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid (CID 166598214) is 2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid.
What is the SMILES notation for 2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid?
The canonical SMILES for 2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid is CNC(=O)CC1C(=O)NCCN1C(=O)c1ccc(-c2nncc(C)c2C)cc1.O=CO.
What is the InChIKey of 2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid?
The InChIKey is YTIDEVONQFKHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3.CH2O2/c1-12-11-23-24-18(13(12)2)14-4-6-15(7-5-14)20(28)25-9-8-22-19(27)16(25)10-17(26)21-3;2-1-3/h4-7,11,16H,8-10H2,1-3H3,(H,21,26)(H,22,27);1H,(H,2,3).
What are the key properties of 2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid?
2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid has a molecular weight of 427.46 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4,5-dimethylpyridazin-3-yl)benzoyl]-3-oxopiperazin-2-yl]-N-methylacetamide;formic acid is sourced from PubChem (CID 166598214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).