N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

C21H20N4O2S — CID 34253950

IUPACN-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(C)c(N2N=C(C(=O)N(C)c3nc4ccccc4s3)CCC2=O)c1
InChIInChI=1S/C21H20N4O2S/c1-13-8-9-14(2)17(12-13)25-19(26)11-10-16(23-25)20(27)24(3)21-22-15-6-4-5-7-18(15)28-21/h4-9,12H,10-11H2,1-3H3
InChIKeyLRBCESVGWRGGJJ-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.06
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 34253950) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
PubChem CID34253950
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(C)c(N2N=C(C(=O)N(C)c3nc4ccccc4s3)CCC2=O)c1
InChIInChI=1S/C21H20N4O2S/c1-13-8-9-14(2)17(12-13)25-19(26)11-10-16(23-25)20(27)24(3)21-22-15-6-4-5-7-18(15)28-21/h4-9,12H,10-11H2,1-3H3
InChIKeyLRBCESVGWRGGJJ-UHFFFAOYSA-N
XLogP4.06
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-methyl-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 34250948
N-[(1S)-1-cyclopropylethyl]-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 97005499
2-[[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]-propylamino]acetic acid
CID 119204697
N-(1,3-benzothiazol-2-yl)-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 41071615
1-(2,5-dimethylphenyl)-N-[2-(2-methylanilino)-2-oxoethyl]-6-oxo-N-propyl-4,5-dihydropyridazine-3-carboxamide
CID 24980012
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7577329
2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 46601357
N-(1,3-benzothiazol-2-yl)-2-iodo-N-methylbenzamide
CID 34247695
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N,1-dimethyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 39549874
2-(2,5-dimethylphenyl)-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 4883772
N-(1,3-benzothiazol-2-yl)-N-methyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55510158
2-cyano-3-[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazin-3-yl]-3-oxo-N-propylpropanamide
CID 60501082

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 34253950) is N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is Cc1ccc(C)c(N2N=C(C(=O)N(C)c3nc4ccccc4s3)CCC2=O)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is LRBCESVGWRGGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-8-9-14(2)17(12-13)25-19(26)11-10-16(23-25)20(27)24(3)21-22-15-6-4-5-7-18(15)28-21/h4-9,12H,10-11H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 34253950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).