1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C22H21N5O2S — CID 55758498

IUPAC1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)C2=NN(Cc3ccccc3)C(=O)CC2)cc1
InChIInChI=1S/C22H21N5O2S/c1-26-14-13-23-22(26)30-18-9-7-17(8-10-18)24-21(29)19-11-12-20(28)27(25-19)15-16-5-3-2-4-6-16/h2-10,13-14H,11-12,15H2,1H3,(H,24,29)
InChIKeyLSDHVUYTIFNNSD-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.69
Rot. Bonds6

About 1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55758498) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID55758498
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)C2=NN(Cc3ccccc3)C(=O)CC2)cc1
InChIInChI=1S/C22H21N5O2S/c1-26-14-13-23-22(26)30-18-9-7-17(8-10-18)24-21(29)19-11-12-20(28)27(25-19)15-16-5-3-2-4-6-16/h2-10,13-14H,11-12,15H2,1H3,(H,24,29)
InChIKeyLSDHVUYTIFNNSD-UHFFFAOYSA-N
XLogP3.69
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 55758498) is 1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cn1ccnc1Sc1ccc(NC(=O)C2=NN(Cc3ccccc3)C(=O)CC2)cc1.
What is the InChIKey of 1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is LSDHVUYTIFNNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-26-14-13-23-22(26)30-18-9-7-17(8-10-18)24-21(29)19-11-12-20(28)27(25-19)15-16-5-3-2-4-6-16/h2-10,13-14H,11-12,15H2,1H3,(H,24,29).
What are the key properties of 1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?
1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55758498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).