N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide

C21H22N4O4S — CID 122161413

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide
SMILESCc1cc(C)n(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccsc2)n1
InChIInChI=1S/C21H22N4O4S/c1-13-9-14(2)25(24-13)17(15-5-8-30-12-15)11-22-20(26)21(27)23-16-3-4-18-19(10-16)29-7-6-28-18/h3-5,8-10,12,17H,6-7,11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyBLRWDBYDMZAIQG-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.68
Rot. Bonds5

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide (PubChem CID 122161413) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide
PubChem CID122161413
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide
SMILESCc1cc(C)n(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccsc2)n1
InChIInChI=1S/C21H22N4O4S/c1-13-9-14(2)25(24-13)17(15-5-8-30-12-15)11-22-20(26)21(27)23-16-3-4-18-19(10-16)29-7-6-28-18/h3-5,8-10,12,17H,6-7,11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyBLRWDBYDMZAIQG-UHFFFAOYSA-N
XLogP2.68
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.68
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'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-3-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 121134004
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835218
N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 30605747
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-2-ethylsulfanylbenzamide
CID 126850924
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
CID 16932538
N'-(3-chloro-4-methylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide
CID 122265865
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613623
N'-(4-chlorophenyl)-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)oxamide
CID 16932435
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]-1,3-benzothiazole-6-carboxamide
CID 122161364
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606295
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932269
N'-(5-methyl-1,2-oxazol-3-yl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 30605445

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide (CID 122161413) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide is Cc1cc(C)n(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccsc2)n1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide?
The InChIKey is BLRWDBYDMZAIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-13-9-14(2)25(24-13)17(15-5-8-30-12-15)11-22-20(26)21(27)23-16-3-4-18-19(10-16)29-7-6-28-18/h3-5,8-10,12,17H,6-7,11H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide has a molecular weight of 426.50 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-3-ylethyl]oxamide is sourced from PubChem (CID 122161413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).