2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide

C22H25N5O2S — CID 51493146

IUPAC2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide
SMILESC[C@@H]1CCCN(c2ccc(NC(=O)Cn3nc(-c4cccs4)cc(N)c3=O)cc2)C1
InChIInChI=1S/C22H25N5O2S/c1-15-4-2-10-26(13-15)17-8-6-16(7-9-17)24-21(28)14-27-22(29)18(23)12-19(25-27)20-5-3-11-30-20/h3,5-9,11-12,15H,2,4,10,13-14,23H2,1H3,(H,24,28)/t15-/m1/s1
InChIKeyNXUSNPHYXZUVLQ-OAHLLOKOSA-N
MW423.54 g/mol
LogP3.43
Rot. Bonds5

About 2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide

2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide (PubChem CID 51493146) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide
PubChem CID51493146
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide
SMILESC[C@@H]1CCCN(c2ccc(NC(=O)Cn3nc(-c4cccs4)cc(N)c3=O)cc2)C1
InChIInChI=1S/C22H25N5O2S/c1-15-4-2-10-26(13-15)17-8-6-16(7-9-17)24-21(28)14-27-22(29)18(23)12-19(25-27)20-5-3-11-30-20/h3,5-9,11-12,15H,2,4,10,13-14,23H2,1H3,(H,24,28)/t15-/m1/s1
InChIKeyNXUSNPHYXZUVLQ-OAHLLOKOSA-N
XLogP3.43
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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4-amino-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
CID 51495033
2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,2-dimethylbenzimidazol-5-yl)acetamide
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CID 46960778
2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51589163
4-amino-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
CID 16676603
2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-benzhydrylacetamide
CID 16676541
2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N,N-dimethylacetamide
CID 95857505
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 56557476
4-amino-2-(2-methylpropyl)-6-thiophen-2-ylpyridazin-3-one
CID 82467637
2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 16676552
2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 16676551

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide (CID 51493146) is 2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide is C[C@@H]1CCCN(c2ccc(NC(=O)Cn3nc(-c4cccs4)cc(N)c3=O)cc2)C1.
What is the InChIKey of 2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide?
The InChIKey is NXUSNPHYXZUVLQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-15-4-2-10-26(13-15)17-8-6-16(7-9-17)24-21(28)14-27-22(29)18(23)12-19(25-27)20-5-3-11-30-20/h3,5-9,11-12,15H,2,4,10,13-14,23H2,1H3,(H,24,28)/t15-/m1/s1.
What are the key properties of 2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide?
2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide has a molecular weight of 423.54 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 51493146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).