2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C21H26N4O7S — CID 90810436

IUPAC2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESCOCCCS(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2cnc(OC)cn2)cc1
InChIInChI=1S/C21H26N4O7S/c1-29-9-3-11-33(27,28)17-6-4-15(5-7-17)20(25-32-16-8-10-31-14-16)21(26)24-18-12-23-19(30-2)13-22-18/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,22,24,26)/t16-/m1/s1
InChIKeyOIWFYPCDJPMRFH-MRXNPFEDSA-N
MW478.53 g/mol
LogP1.44
Rot. Bonds11

About 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 90810436) has the molecular formula C21H26N4O7S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

Compound Name2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
PubChem CID90810436
Molecular FormulaC21H26N4O7S
Molecular Weight478.53 g/mol
Exact Mass478.15
IUPAC Name2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESCOCCCS(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2cnc(OC)cn2)cc1
InChIInChI=1S/C21H26N4O7S/c1-29-9-3-11-33(27,28)17-6-4-15(5-7-17)20(25-32-16-8-10-31-14-16)21(26)24-18-12-23-19(30-2)13-22-18/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,22,24,26)/t16-/m1/s1
InChIKeyOIWFYPCDJPMRFH-MRXNPFEDSA-N
XLogP1.44
TPSA138.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-(dimethylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[4-(3-methoxypropylsulfonyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91588919
2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91422716
N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91242447
N-[5-(3-amino-3-methylbutoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(1R,3R)-3-methoxycyclopentyl]oxyimino-2-[4-(3-methoxypropylsulfonyl)phenyl]acetamide
CID 91616419
(2Z)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(1-hydroxy-4-methoxybutyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 24998342
2-(4-cyclopropylsulfonylphenyl)-N-[6-[2-(methylamino)ethoxy]-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90942609
2-[4-[dihydroxy-(2-oxoethylamino)-λ4-sulfanyl]phenyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 123932735
(2E)-2-(4-cyclopropylsulfanylphenyl)-N-(5-ethenylpyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide;ethane
CID 143392449
2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-(1,3-thiazol-2-ylmethoxyimino)acetamide
CID 76630990
2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91142425
2-[4-[(2-amino-2-oxoethyl)sulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91337791
2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
CID 90970313

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The IUPAC name of 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 90810436) is 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.
What is the SMILES notation for 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The canonical SMILES for 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is COCCCS(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2cnc(OC)cn2)cc1.
What is the InChIKey of 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The InChIKey is OIWFYPCDJPMRFH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N4O7S/c1-29-9-3-11-33(27,28)17-6-4-15(5-7-17)20(25-32-16-8-10-31-14-16)21(26)24-18-12-23-19(30-2)13-22-18/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,22,24,26)/t16-/m1/s1.
What are the key properties of 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 478.53 g/mol, XLogP of 1.44, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 90810436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).