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

C18H22N4O2S — CID 7676237

IUPACN'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(C)cc1)CSC2
InChIInChI=1S/C18H22N4O2S/c1-4-12(3)19-17(23)18(24)20-16-14-9-25-10-15(14)21-22(16)13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,19,23)(H,20,24)/t12-/m0/s1
InChIKeyUTENUJNYFFYMQS-LBPRGKRZSA-N
MW358.47 g/mol
LogP2.78
Rot. Bonds4

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

N'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (PubChem CID 7676237) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
PubChem CID7676237
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCC[C@H](C)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(C)cc1)CSC2
InChIInChI=1S/C18H22N4O2S/c1-4-12(3)19-17(23)18(24)20-16-14-9-25-10-15(14)21-22(16)13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,19,23)(H,20,24)/t12-/m0/s1
InChIKeyUTENUJNYFFYMQS-LBPRGKRZSA-N
XLogP2.78
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.78
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'-[(2R)-butan-2-yl]-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
CID 7423844
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
ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate
CID 7676262
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
CID 7424016
N-cycloheptyl-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676301
N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-morpholin-4-ylethyl)oxamide
CID 7676279
N-(furan-2-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676321
N-[(2S)-2-hydroxypropyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
CID 7673285
N-[(1S,2S)-2-methylcyclohexyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676306
N-[2-(3,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethylbutanamide
CID 3428591

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The IUPAC name of N'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (CID 7676237) is N'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.
What is the SMILES notation for N'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The canonical SMILES for N'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is CC[C@H](C)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(C)cc1)CSC2.
What is the InChIKey of N'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The InChIKey is UTENUJNYFFYMQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-4-12(3)19-17(23)18(24)20-16-14-9-25-10-15(14)21-22(16)13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H,19,23)(H,20,24)/t12-/m0/s1.
What are the key properties of N'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
N'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide has a molecular weight of 358.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is sourced from PubChem (CID 7676237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).