N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide

C22H27N7O3S2 — CID 95747867

About N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide

N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide (PubChem CID 95747867) has the molecular formula C22H27N7O3S2 and a molecular weight of 501.64 g/mol. Its IUPAC name is N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide
• PubChem CID: 95747867
• Molecular Formula: C22H27N7O3S2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.16
• IUPAC Name: N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide
• SMILES: Cc1ccccc1CSc1nnc(NC(=O)CCC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)s1
• InChI: InChI=1S/C22H27N7O3S2/c1-13-8-6-7-9-15(13)12-33-22-26-25-21(34-22)24-17(31)11-10-16(30)23-18-14(2)29(5)27-19(18)20(32)28(3)4/h6-9H,10-12H2,1-5H3,(H,23,30)(H,24,25,31)
• InChIKey: PYUAFDNEYRSCSV-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide?

The IUPAC name of N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide (CID 95747867) is N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide.

What is the SMILES notation for N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide?

The canonical SMILES for N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide is Cc1ccccc1CSc1nnc(NC(=O)CCC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)s1.

What is the InChIKey of N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide?

The InChIKey is PYUAFDNEYRSCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S2/c1-13-8-6-7-9-15(13)12-33-22-26-25-21(34-22)24-17(31)11-10-16(30)23-18-14(2)29(5)27-19(18)20(32)28(3)4/h6-9H,10-12H2,1-5H3,(H,23,30)(H,24,25,31).

What are the key properties of N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide?

N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide has a molecular weight of 501.64 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylcarbamoyl)-1,5-dimethylpyrazol-4-yl]-N'-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanediamide is sourced from PubChem (CID 95747867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).