2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide

C21H22N4OS — CID 53073932

IUPAC2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2ccc(NCc3ccccc3)nn2)cc1
InChIInChI=1S/C21H22N4OS/c1-16-7-9-18(10-8-16)14-23-20(26)15-27-21-12-11-19(24-25-21)22-13-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,22,24)(H,23,26)
InChIKeyZEAXTCQYRNZERN-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.81
Rot. Bonds8

About 2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide

2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 53073932) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID53073932
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2ccc(NCc3ccccc3)nn2)cc1
InChIInChI=1S/C21H22N4OS/c1-16-7-9-18(10-8-16)14-23-20(26)15-27-21-12-11-19(24-25-21)22-13-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,22,24)(H,23,26)
InChIKeyZEAXTCQYRNZERN-UHFFFAOYSA-N
XLogP3.81
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetamide
CID 53073991
N-(3-methylphenyl)-2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetamide
CID 53073997
N-benzyl-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
CID 7502583
2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-(4-bromophenyl)acetamide
CID 53073922
ethyl 4-[[2-[6-[(4-methylphenyl)methylamino]pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53073966
ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53073910
N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118156
N-benzyl-N-methyl-6-[(4-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118463
N-benzyl-2-[6-[4-(3-methylphenyl)piperazin-1-yl]pyridazin-3-yl]sulfanylacetamide
CID 53109172
N-[(4-methylphenyl)methyl]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2967319
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316
N-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
CID 42139322

Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide (CID 53073932) is 2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2ccc(NCc3ccccc3)nn2)cc1.
What is the InChIKey of 2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is ZEAXTCQYRNZERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-16-7-9-18(10-8-16)14-23-20(26)15-27-21-12-11-19(24-25-21)22-13-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,22,24)(H,23,26).
What are the key properties of 2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 378.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 53073932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).