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

C23H30N4O2S — CID 7685279

IUPACN'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)C(=O)N[C@@H]1C[C@@H](C)CC(C)(C)C1)CSC2
InChIInChI=1S/C23H30N4O2S/c1-14-9-16(11-23(3,4)10-14)24-21(28)22(29)25-20-17-12-30-13-18(17)26-27(20)19-8-6-5-7-15(19)2/h5-8,14,16H,9-13H2,1-4H3,(H,24,28)(H,25,29)/t14-,16-/m1/s1
InChIKeyUJDCTBXGWKGZHS-GDBMZVCRSA-N
MW426.59 g/mol
LogP4.20
Rot. Bonds3

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

N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide (PubChem CID 7685279) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide.

Molecular Properties

Compound NameN'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide
PubChem CID7685279
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide
SMILESCc1ccccc1-n1nc2c(c1NC(=O)C(=O)N[C@@H]1C[C@@H](C)CC(C)(C)C1)CSC2
InChIInChI=1S/C23H30N4O2S/c1-14-9-16(11-23(3,4)10-14)24-21(28)22(29)25-20-17-12-30-13-18(17)26-27(20)19-8-6-5-7-15(19)2/h5-8,14,16H,9-13H2,1-4H3,(H,24,28)(H,25,29)/t14-,16-/m1/s1
InChIKeyUJDCTBXGWKGZHS-GDBMZVCRSA-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-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxamide
CID 7685135
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3,3,5-trimethylcyclohexyl)oxamide
CID 18586369
N-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7685305
N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide
CID 7685350
N'-[(2R)-1-hydroxybutan-2-yl]-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7685238
2-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4577716
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]-N-(pyridin-3-ylmethyl)oxamide
CID 18584362
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide
CID 7685420
3,5-dichloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 121030584
2-benzylsulfanyl-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 3297965
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'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide?
The IUPAC name of N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide (CID 7685279) is N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide.
What is the SMILES notation for N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide?
The canonical SMILES for N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide is Cc1ccccc1-n1nc2c(c1NC(=O)C(=O)N[C@@H]1C[C@@H](C)CC(C)(C)C1)CSC2.
What is the InChIKey of N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide?
The InChIKey is UJDCTBXGWKGZHS-GDBMZVCRSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-14-9-16(11-23(3,4)10-14)24-21(28)22(29)25-20-17-12-30-13-18(17)26-27(20)19-8-6-5-7-15(19)2/h5-8,14,16H,9-13H2,1-4H3,(H,24,28)(H,25,29)/t14-,16-/m1/s1.
What are the key properties of N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide?
N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-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-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide is sourced from PubChem (CID 7685279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).