N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide

C21H20N4O2S — CID 7423886

IUPACN-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
SMILESCc1ccc(CNC(=O)C(=O)Nc2c3c(nn2-c2ccccc2)CSC3)cc1
InChIInChI=1S/C21H20N4O2S/c1-14-7-9-15(10-8-14)11-22-20(26)21(27)23-19-17-12-28-13-18(17)24-25(19)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyUBCOKOHJHXVMFR-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.18
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide

N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide (PubChem CID 7423886) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
PubChem CID7423886
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
SMILESCc1ccc(CNC(=O)C(=O)Nc2c3c(nn2-c2ccccc2)CSC3)cc1
InChIInChI=1S/C21H20N4O2S/c1-14-7-9-15(10-8-14)11-22-20(26)21(27)23-19-17-12-28-13-18(17)24-25(19)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyUBCOKOHJHXVMFR-UHFFFAOYSA-N
XLogP3.18
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide (CID 7423886) is N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide is Cc1ccc(CNC(=O)C(=O)Nc2c3c(nn2-c2ccccc2)CSC3)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide?
The InChIKey is UBCOKOHJHXVMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-7-9-15(10-8-14)11-22-20(26)21(27)23-19-17-12-28-13-18(17)24-25(19)16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide?
N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide has a molecular weight of 392.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide is sourced from PubChem (CID 7423886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).