4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

About 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide

4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 135628424) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name	4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID	135628424
Molecular Formula	C24H24N6O2S
Molecular Weight	460.56 g/mol
Exact Mass	460.17
IUPAC Name	4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
SMILES	CCc1nnc(NC(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)cc2)s1
InChI	InChI=1S/C24H24N6O2S/c1-5-21-27-28-24(33-21)26-22(31)17-7-9-18(10-8-17)25-13-20-16(4)29-30(23(20)32)19-11-6-14(2)15(3)12-19/h6-13,29H,5H2,1-4H3,(H,26,28,31)/b25-13+
InChIKey	ISAMAOFUOILCNL-DHRITJCHSA-N
XLogP	4.51
TPSA	105.03 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide (CID 135628424) is 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide.

What is the SMILES notation for 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?

The canonical SMILES for 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is CCc1nnc(NC(=O)c2ccc(/N=C/c3c(C)[nH]n(-c4ccc(C)c(C)c4)c3=O)cc2)s1.

What is the InChIKey of 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is ISAMAOFUOILCNL-DHRITJCHSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-5-21-27-28-24(33-21)26-22(31)17-7-9-18(10-8-17)25-13-20-16(4)29-30(23(20)32)19-11-6-14(2)15(3)12-19/h6-13,29H,5H2,1-4H3,(H,26,28,31)/b25-13+.

What are the key properties of 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide?

4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 460.56 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 135628424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).