1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide

C20H19N5O2S3 — CID 55382451

IUPAC1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(C)c(N2N=C(C(=O)Nc3nnc(SCc4cccs4)s3)CCC2=O)c1
InChIInChI=1S/C20H19N5O2S3/c1-12-5-6-13(2)16(10-12)25-17(26)8-7-15(24-25)18(27)21-19-22-23-20(30-19)29-11-14-4-3-9-28-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,22,27)
InChIKeyDBTSVKIJBFUAGX-UHFFFAOYSA-N
MW457.61 g/mol
LogP4.63
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide

1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55382451) has the molecular formula C20H19N5O2S3 and a molecular weight of 457.61 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide
PubChem CID55382451
Molecular FormulaC20H19N5O2S3
Molecular Weight457.61 g/mol
Exact Mass457.07
IUPAC Name1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide
SMILESCc1ccc(C)c(N2N=C(C(=O)Nc3nnc(SCc4cccs4)s3)CCC2=O)c1
InChIInChI=1S/C20H19N5O2S3/c1-12-5-6-13(2)16(10-12)25-17(26)8-7-15(24-25)18(27)21-19-22-23-20(30-19)29-11-14-4-3-9-28-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,22,27)
InChIKeyDBTSVKIJBFUAGX-UHFFFAOYSA-N
XLogP4.63
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 30258041
1-(2,5-dimethylphenyl)-6-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4,5-dihydropyridazine-3-carboxamide
CID 71897374
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 55455829
1-(3-fluoro-4-methylphenyl)-5-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 146086495
(4R)-1-methyl-2-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 52506157
1-(2,5-dimethylphenyl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60535369
1-(2,5-dimethylphenyl)-6-oxo-N-[3-(pyrimidin-2-ylamino)propyl]-4,5-dihydropyridazine-3-carboxamide
CID 60518761
9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide
CID 55505406
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 55434316
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 7692134
2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 112773123

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide (CID 55382451) is 1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide is Cc1ccc(C)c(N2N=C(C(=O)Nc3nnc(SCc4cccs4)s3)CCC2=O)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide?
The InChIKey is DBTSVKIJBFUAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S3/c1-12-5-6-13(2)16(10-12)25-17(26)8-7-15(24-25)18(27)21-19-22-23-20(30-19)29-11-14-4-3-9-28-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,22,27).
What are the key properties of 1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide?
1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 457.61 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-6-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55382451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).