2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C20H26N4O7S2 — CID 91422716

IUPAC2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESCOCCNS(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2ncc(COC)s2)cc1
InChIInChI=1S/C20H26N4O7S2/c1-28-10-8-22-33(26,27)17-5-3-14(4-6-17)18(24-31-15-7-9-30-12-15)19(25)23-20-21-11-16(32-20)13-29-2/h3-6,11,15,22H,7-10,12-13H2,1-2H3,(H,21,23,25)/t15-/m1/s1
InChIKeyXBVNBURDZVORPZ-OAHLLOKOSA-N
MW498.58 g/mol
LogP1.36
Rot. Bonds12

About 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91422716) has the molecular formula C20H26N4O7S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

Compound Name2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
PubChem CID91422716
Molecular FormulaC20H26N4O7S2
Molecular Weight498.58 g/mol
Exact Mass498.12
IUPAC Name2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESCOCCNS(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2ncc(COC)s2)cc1
InChIInChI=1S/C20H26N4O7S2/c1-28-10-8-22-33(26,27)17-5-3-14(4-6-17)18(24-31-15-7-9-30-12-15)19(25)23-20-21-11-16(32-20)13-29-2/h3-6,11,15,22H,7-10,12-13H2,1-2H3,(H,21,23,25)/t15-/m1/s1
InChIKeyXBVNBURDZVORPZ-OAHLLOKOSA-N
XLogP1.36
TPSA137.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 51.36
H-Bond Donors ≤ 52
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

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
N-(5-methyl-1,3-thiazol-2-yl)-2-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90913754
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91239224
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-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90984512
2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91491546
(2Z)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-(1-hydroxy-4-methoxybutyl)phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 24998342
N-[5-[[(3S)-4-acetyl-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[4-[2-methoxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91602358
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91409632
N-[5-[(4-acetamidopiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91225379
methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetyl]amino]-1,3-thiazol-5-yl]methyl]-1,4-diazepane-1-carboxylate
CID 91389955

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The IUPAC name of 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91422716) is 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.
What is the SMILES notation for 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The canonical SMILES for 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is COCCNS(=O)(=O)c1ccc(C(=NO[C@@H]2CCOC2)C(=O)Nc2ncc(COC)s2)cc1.
What is the InChIKey of 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The InChIKey is XBVNBURDZVORPZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N4O7S2/c1-28-10-8-22-33(26,27)17-5-3-14(4-6-17)18(24-31-15-7-9-30-12-15)19(25)23-20-21-11-16(32-20)13-29-2/h3-6,11,15,22H,7-10,12-13H2,1-2H3,(H,21,23,25)/t15-/m1/s1.
What are the key properties of 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 498.58 g/mol, XLogP of 1.36, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91422716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).