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

C22H20N4O4S — CID 18584350

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccc4c(c2)OCO4)CSC3)cc1
InChIInChI=1S/C22H20N4O4S/c1-13-2-5-15(6-3-13)26-20(16-10-31-11-17(16)25-26)24-22(28)21(27)23-9-14-4-7-18-19(8-14)30-12-29-18/h2-8H,9-12H2,1H3,(H,23,27)(H,24,28)
InChIKeyHDSBXBGADMSNNH-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.91
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (PubChem CID 18584350) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
PubChem CID18584350
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccc4c(c2)OCO4)CSC3)cc1
InChIInChI=1S/C22H20N4O4S/c1-13-2-5-15(6-3-13)26-20(16-10-31-11-17(16)25-26)24-22(28)21(27)23-9-14-4-7-18-19(8-14)30-12-29-18/h2-8H,9-12H2,1H3,(H,23,27)(H,24,28)
InChIKeyHDSBXBGADMSNNH-UHFFFAOYSA-N
XLogP2.91
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676321
ethyl 2-[[2-[[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]amino]-2-oxoacetyl]amino]acetate
CID 7676262
N-benzyl-N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7685305
3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
CID 3521643
N-cycloheptyl-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676301
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 44999955
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42754928
3-(4-methoxyphenyl)-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 7484484
N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide
CID 18584362
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
CID 18586375
N-[(2S)-2-hydroxypropyl]-N'-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
CID 7673285
N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 40868735

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (CID 18584350) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is Cc1ccc(-n2nc3c(c2NC(=O)C(=O)NCc2ccc4c(c2)OCO4)CSC3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The InChIKey is HDSBXBGADMSNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-2-5-15(6-3-13)26-20(16-10-31-11-17(16)25-26)24-22(28)21(27)23-9-14-4-7-18-19(8-14)30-12-29-18/h2-8H,9-12H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide has a molecular weight of 436.49 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is sourced from PubChem (CID 18584350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).