N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide

C22H28N4O2S — CID 7685420

IUPACN'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)N[C@@H]2CCCC[C@H]2C)CSC3)c(C)c1
InChIInChI=1S/C22H28N4O2S/c1-13-8-9-19(15(3)10-13)26-20(16-11-29-12-18(16)25-26)24-22(28)21(27)23-17-7-5-4-6-14(17)2/h8-10,14,17H,4-7,11-12H2,1-3H3,(H,23,27)(H,24,28)/t14-,17-/m1/s1
InChIKeyVWLOPRRECXLOPG-RHSMWYFYSA-N
MW412.56 g/mol
LogP3.87
Rot. Bonds3

About N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide

N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide (PubChem CID 7685420) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide.

Molecular Properties

Compound NameN'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide
PubChem CID7685420
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)N[C@@H]2CCCC[C@H]2C)CSC3)c(C)c1
InChIInChI=1S/C22H28N4O2S/c1-13-8-9-19(15(3)10-13)26-20(16-11-29-12-18(16)25-26)24-22(28)21(27)23-17-7-5-4-6-14(17)2/h8-10,14,17H,4-7,11-12H2,1-3H3,(H,23,27)(H,24,28)/t14-,17-/m1/s1
InChIKeyVWLOPRRECXLOPG-RHSMWYFYSA-N
XLogP3.87
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676306
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7685439
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(2S)-2-hydroxypropyl]oxamide
CID 7685378
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide
CID 7685377
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
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylthiophene-2-carboxamide
CID 121030652
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxyacetamide
CID 7200131
4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 4580976
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121030631
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-phenylphenyl)acetamide
CID 40868854
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 5048533
N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide
CID 7685279

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide?
The IUPAC name of N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide (CID 7685420) is N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide.
What is the SMILES notation for N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide?
The canonical SMILES for N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide is Cc1ccc(-n2nc3c(c2NC(=O)C(=O)N[C@@H]2CCCC[C@H]2C)CSC3)c(C)c1.
What is the InChIKey of N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide?
The InChIKey is VWLOPRRECXLOPG-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-13-8-9-19(15(3)10-13)26-20(16-11-29-12-18(16)25-26)24-22(28)21(27)23-17-7-5-4-6-14(17)2/h8-10,14,17H,4-7,11-12H2,1-3H3,(H,23,27)(H,24,28)/t14-,17-/m1/s1.
What are the key properties of N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide?
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide has a molecular weight of 412.56 g/mol, XLogP of 3.87, 3 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]-N-[(1R,2R)-2-methylcyclohexyl]oxamide is sourced from PubChem (CID 7685420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).