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

C21H26N4O2S — CID 7676306

IUPACN-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)N[C@H]2CCCC[C@@H]2C)CSC3)cc1
InChIInChI=1S/C21H26N4O2S/c1-13-7-9-15(10-8-13)25-19(16-11-28-12-18(16)24-25)23-21(27)20(26)22-17-6-4-3-5-14(17)2/h7-10,14,17H,3-6,11-12H2,1-2H3,(H,22,26)(H,23,27)/t14-,17-/m0/s1
InChIKeyIJLSYFRLVNRRJC-YOEHRIQHSA-N
MW398.53 g/mol
LogP3.56
Rot. Bonds3

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

N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (PubChem CID 7676306) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
PubChem CID7676306
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)N[C@H]2CCCC[C@@H]2C)CSC3)cc1
InChIInChI=1S/C21H26N4O2S/c1-13-7-9-15(10-8-13)25-19(16-11-28-12-18(16)24-25)23-21(27)20(26)22-17-6-4-3-5-14(17)2/h7-10,14,17H,3-6,11-12H2,1-2H3,(H,22,26)(H,23,27)/t14-,17-/m0/s1
InChIKeyIJLSYFRLVNRRJC-YOEHRIQHSA-N
XLogP3.56
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.56
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-cycloheptyl-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676301
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide
CID 7685420
N-[(2S)-2-hydroxypropyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676251
N-[(2R)-2-hydroxypropyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676250
N-(3-methylbutyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676239
N-(furan-2-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676321
N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-morpholin-4-ylethyl)oxamide
CID 7676279
2-fluoro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4098169
2-iodo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3395367
4-methyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4548984
3,4-dimethoxy-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4087525
5-bromo-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 4181505

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (CID 7676306) is N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.
What is the SMILES notation for N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The canonical SMILES for N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is Cc1ccc(-n2nc3c(c2NC(=O)C(=O)N[C@H]2CCCC[C@@H]2C)CSC3)cc1.
What is the InChIKey of N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The InChIKey is IJLSYFRLVNRRJC-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-13-7-9-15(10-8-13)25-19(16-11-28-12-18(16)24-25)23-21(27)20(26)22-17-6-4-3-5-14(17)2/h7-10,14,17H,3-6,11-12H2,1-2H3,(H,22,26)(H,23,27)/t14-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide has a molecular weight of 398.53 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is sourced from PubChem (CID 7676306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).