N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide

C20H26N5O2S+ — CID 7685453

About N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide

N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide (PubChem CID 7685453) has the molecular formula C20H26N5O2S+ and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide
• PubChem CID: 7685453
• Molecular Formula: C20H26N5O2S+
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.18
• IUPAC Name: N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide
• SMILES: Cc1ccc(-n2nc3c(c2NC(=O)C(=O)N2CC[NH+](C)CC2)CSC3)c(C)c1
• InChI: InChI=1S/C20H25N5O2S/c1-13-4-5-17(14(2)10-13)25-18(15-11-28-12-16(15)22-25)21-19(26)20(27)24-8-6-23(3)7-9-24/h4-5,10H,6-9,11-12H2,1-3H3,(H,21,26)/p+1
• InChIKey: BLEXLCCROBQMKP-UHFFFAOYSA-O
• XLogP: 0.53
• TPSA: 71.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide?

The IUPAC name of N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide (CID 7685453) is N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide.

What is the SMILES notation for N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide?

The canonical SMILES for N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide is Cc1ccc(-n2nc3c(c2NC(=O)C(=O)N2CC[NH+](C)CC2)CSC3)c(C)c1.

What is the InChIKey of N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide?

The InChIKey is BLEXLCCROBQMKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N5O2S/c1-13-4-5-17(14(2)10-13)25-18(15-11-28-12-16(15)22-25)21-19(26)20(27)24-8-6-23(3)7-9-24/h4-5,10H,6-9,11-12H2,1-3H3,(H,21,26)/p+1.

What are the key properties of N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide?

N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide has a molecular weight of 400.53 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide is sourced from PubChem (CID 7685453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).