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

C21H20N4O2S — CID 7685305

IUPACN-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)C(=O)NCc1ccccc1)CSC2
InChIInChI=1S/C21H20N4O2S/c1-14-7-5-6-10-18(14)25-19(16-12-28-13-17(16)24-25)23-21(27)20(26)22-11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyXTOMYVNMZSFRSN-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.18
Rot. Bonds4

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

N-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (PubChem CID 7685305) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
PubChem CID7685305
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)C(=O)NCc1ccccc1)CSC2
InChIInChI=1S/C21H20N4O2S/c1-14-7-5-6-10-18(14)25-19(16-12-28-13-17(16)24-25)23-21(27)20(26)22-11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,22,26)(H,23,27)
InChIKeyXTOMYVNMZSFRSN-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'}

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Related Compounds

N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide
CID 18584362
2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 3297965
N'-[(2R)-1-hydroxybutan-2-yl]-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7685238
N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N',N'-dipropyloxamide
CID 7685328
N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide
CID 7685350
2-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4577716
3,5-dichloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 121030584
3-(4-methoxyphenyl)-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 7484337
N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide
CID 7685279
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(2S)-2-hydroxypropyl]oxamide
CID 7685378
N-[(2S)-2-hydroxypropyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
CID 7673285
N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 40868633

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The IUPAC name of N-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (CID 7685305) is N-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.
What is the SMILES notation for N-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The canonical SMILES for N-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is Cc1ccccc1-n1nc2c(c1NC(=O)C(=O)NCc1ccccc1)CSC2.
What is the InChIKey of N-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The InChIKey is XTOMYVNMZSFRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14-7-5-6-10-18(14)25-19(16-12-28-13-17(16)24-25)23-21(27)20(26)22-11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
N-benzyl-N'-[2-(2-methylphenyl)-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-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is sourced from PubChem (CID 7685305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).