N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide

C22H28N4O4S — CID 18586369

IUPACN'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide
SMILESCC1CC(NC(=O)C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)CC(C)(C)C1
InChIInChI=1S/C22H28N4O4S/c1-14-9-15(11-22(2,3)10-14)23-20(27)21(28)24-19-17-12-31(29,30)13-18(17)25-26(19)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyWWDUYCDOJXDBMC-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.57
Rot. Bonds3

About N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide

N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide (PubChem CID 18586369) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide.

Molecular Properties

Compound NameN'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide
PubChem CID18586369
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide
SMILESCC1CC(NC(=O)C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)CC(C)(C)C1
InChIInChI=1S/C22H28N4O4S/c1-14-9-15(11-22(2,3)10-14)23-20(27)21(28)24-19-17-12-31(29,30)13-18(17)25-26(19)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyWWDUYCDOJXDBMC-UHFFFAOYSA-N
XLogP2.57
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)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'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide?
The IUPAC name of N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide (CID 18586369) is N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide.
What is the SMILES notation for N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide?
The canonical SMILES for N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide is CC1CC(NC(=O)C(=O)Nc2c3c(nn2-c2ccccc2)CS(=O)(=O)C3)CC(C)(C)C1.
What is the InChIKey of N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide?
The InChIKey is WWDUYCDOJXDBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-14-9-15(11-22(2,3)10-14)23-20(27)21(28)24-19-17-12-31(29,30)13-18(17)25-26(19)16-7-5-4-6-8-16/h4-8,14-15H,9-13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide?
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide has a molecular weight of 444.56 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide is sourced from PubChem (CID 18586369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).