2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one

C21H25N5O2S — CID 16669522

IUPAC2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCc1nccn1CC(C)C(=O)N1CCCC(n2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C21H25N5O2S/c1-15(13-24-11-9-22-16(24)2)21(28)25-10-3-5-17(14-25)26-20(27)8-7-18(23-26)19-6-4-12-29-19/h4,6-9,11-12,15,17H,3,5,10,13-14H2,1-2H3
InChIKeyKPXTYDFTNXKFHW-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.98
Rot. Bonds5

About 2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one

2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one (PubChem CID 16669522) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
PubChem CID16669522
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
SMILESCc1nccn1CC(C)C(=O)N1CCCC(n2nc(-c3cccs3)ccc2=O)C1
InChIInChI=1S/C21H25N5O2S/c1-15(13-24-11-9-22-16(24)2)21(28)25-10-3-5-17(14-25)26-20(27)8-7-18(23-26)19-6-4-12-29-19/h4,6-9,11-12,15,17H,3,5,10,13-14H2,1-2H3
InChIKeyKPXTYDFTNXKFHW-UHFFFAOYSA-N
XLogP2.98
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-{1-[3-(2-Methylimidazol-1-YL)propanoyl]piperidin-3-YL}-6-(thiophen-2-YL)pyridazin-3-one
CID 16669503
2-{1-[3-(2-Ethylimidazol-1-YL)propanoyl]piperidin-3-YL}-6-(thiophen-2-YL)pyridazin-3-one
CID 16669504
2-[1-[3-(2-Propan-2-ylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one
CID 16669511
2-{1-[3-(Imidazol-1-YL)propanoyl]piperidin-3-YL}-6-(thiophen-2-YL)pyridazin-3-one
CID 46959013
(E)-1-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 52992565
6-phenyl-2-{2-[2-(2-thienyl)-1H-imidazol-1-yl]ethyl}pyridazin-3(2H)-one
CID 56863722
N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-1-(2-thienylcarbonyl)piperidin-4-amine
CID 131924702
2-Methyl-3-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,8,11-pentaen-2-ylidene)piperidin-1-yl]ethyl]pyrido[1,2-a]pyrimidin-4-one
CID 19048677
2-[2-(Diethylamino)ethyl]-6-[5-(imidazol-1-ylmethyl)thiophen-2-yl]pyridazin-3-one
CID 20202091
6-(4-Imidazol-1-ylthiophen-2-yl)-4-methyl-2-(2-morpholin-4-ylethyl)pyridazin-3-one
CID 20202095
6-[5-(Imidazol-1-ylmethyl)thiophen-2-yl]-2-(3-piperidin-1-ylpropyl)pyridazin-3-one
CID 20202097
6-[4-(Imidazol-1-ylmethyl)thiophen-2-yl]-2-(2-piperidin-1-ylethyl)pyridazin-3-one
CID 20202104

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The IUPAC name of 2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one (CID 16669522) is 2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The canonical SMILES for 2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one is Cc1nccn1CC(C)C(=O)N1CCCC(n2nc(-c3cccs3)ccc2=O)C1.
What is the InChIKey of 2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
The InChIKey is KPXTYDFTNXKFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-15(13-24-11-9-22-16(24)2)21(28)25-10-3-5-17(14-25)26-20(27)8-7-18(23-26)19-6-4-12-29-19/h4,6-9,11-12,15,17H,3,5,10,13-14H2,1-2H3.
What are the key properties of 2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one?
2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one has a molecular weight of 411.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-methyl-3-(2-methylimidazol-1-yl)propanoyl]piperidin-3-yl]-6-thiophen-2-ylpyridazin-3-one is sourced from PubChem (CID 16669522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).