N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide

C23H30N4O2S — CID 7685135

IUPACN'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)C(=O)N[C@H]2C[C@H](C)CC(C)(C)C2)CSC3)c1
InChIInChI=1S/C23H30N4O2S/c1-14-6-5-7-17(9-14)27-20(18-12-30-13-19(18)26-27)25-22(29)21(28)24-16-8-15(2)10-23(3,4)11-16/h5-7,9,15-16H,8,10-13H2,1-4H3,(H,24,28)(H,25,29)/t15-,16-/m0/s1
InChIKeyCROZWBIFNJNGRW-HOTGVXAUSA-N
MW426.59 g/mol
LogP4.20
Rot. Bonds3

About N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide

N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide (PubChem CID 7685135) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide.

Molecular Properties

Compound NameN'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide
PubChem CID7685135
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)C(=O)N[C@H]2C[C@H](C)CC(C)(C)C2)CSC3)c1
InChIInChI=1S/C23H30N4O2S/c1-14-6-5-7-17(9-14)27-20(18-12-30-13-19(18)26-27)25-22(29)21(28)24-16-8-15(2)10-23(3,4)11-16/h5-7,9,15-16H,8,10-13H2,1-4H3,(H,24,28)(H,25,29)/t15-,16-/m0/s1
InChIKeyCROZWBIFNJNGRW-HOTGVXAUSA-N
XLogP4.20
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.20
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-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide
CID 7685279
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide
CID 18586369
2,2-dimethyl-N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 3407730
N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylacetamide
CID 4547207
4-fluoro-N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5110665
N-cycloheptyl-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676301
2-chloro-4-fluoro-N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 121030527
N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 4166012
1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea
CID 5064920
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxo-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 7673311
4-methyl-N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]thiadiazole-5-carboxamide
CID 121030529
N-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide
CID 40868689

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide?
The IUPAC name of N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide (CID 7685135) is N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide.
What is the SMILES notation for N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide?
The canonical SMILES for N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide is Cc1cccc(-n2nc3c(c2NC(=O)C(=O)N[C@H]2C[C@H](C)CC(C)(C)C2)CSC3)c1.
What is the InChIKey of N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide?
The InChIKey is CROZWBIFNJNGRW-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-14-6-5-7-17(9-14)27-20(18-12-30-13-19(18)26-27)25-22(29)21(28)24-16-8-15(2)10-23(3,4)11-16/h5-7,9,15-16H,8,10-13H2,1-4H3,(H,24,28)(H,25,29)/t15-,16-/m0/s1.
What are the key properties of N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide?
N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide has a molecular weight of 426.59 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide is sourced from PubChem (CID 7685135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).