3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

C22H19N5O3S — CID 86896783

IUPAC3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)(c1ccccc1)c1nnc(NC(=O)c2cccc(-n3[nH]c(=O)ccc3=O)c2)s1
InChIInChI=1S/C22H19N5O3S/c1-22(2,15-8-4-3-5-9-15)20-24-25-21(31-20)23-19(30)14-7-6-10-16(13-14)27-18(29)12-11-17(28)26-27/h3-13H,1-2H3,(H,26,28)(H,23,25,30)
InChIKeyOUADTXQLRUQXCU-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.96
Rot. Bonds5

About 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 86896783) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID86896783
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCC(C)(c1ccccc1)c1nnc(NC(=O)c2cccc(-n3[nH]c(=O)ccc3=O)c2)s1
InChIInChI=1S/C22H19N5O3S/c1-22(2,15-8-4-3-5-9-15)20-24-25-21(31-20)23-19(30)14-7-6-10-16(13-14)27-18(29)12-11-17(28)26-27/h3-13H,1-2H3,(H,26,28)(H,23,25,30)
InChIKeyOUADTXQLRUQXCU-UHFFFAOYSA-N
XLogP2.96
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
CID 86873602
N-(1H-benzimidazol-2-yl)-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
CID 49017160
N-(1-cyclopropylethyl)-3-(3,6-dioxo-1H-pyridazin-2-yl)benzamide
CID 49016255
3-benzamido-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4563108
3,4-dichloro-N-[2-[[3-(3,6-dioxo-1H-pyridazin-2-yl)benzoyl]amino]ethyl]benzamide
CID 86873544
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 86873608
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(5-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 86873572
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 86952683
3-methyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319774
3-amino-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 119319888
5-(2,2-dimethylpropanoylamino)-3-methyl-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 86896492
3-(1,3-dioxoisoindol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1192525

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide (CID 86896783) is 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide is CC(C)(c1ccccc1)c1nnc(NC(=O)c2cccc(-n3[nH]c(=O)ccc3=O)c2)s1.
What is the InChIKey of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is OUADTXQLRUQXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-22(2,15-8-4-3-5-9-15)20-24-25-21(31-20)23-19(30)14-7-6-10-16(13-14)27-18(29)12-11-17(28)26-27/h3-13H,1-2H3,(H,26,28)(H,23,25,30).
What are the key properties of 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide?
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 433.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[5-(2-phenylpropan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 86896783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).