2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C18H23N5O6S2 — CID 91306229

IUPAC2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESCc1nsc(NC(=O)C(=NO[C@@H]2CCOC2)c2ccc(S(=O)(=O)N(C)CCO)cc2)n1
InChIInChI=1S/C18H23N5O6S2/c1-12-19-18(30-22-12)20-17(25)16(21-29-14-7-10-28-11-14)13-3-5-15(6-4-13)31(26,27)23(2)8-9-24/h3-6,14,24H,7-11H2,1-2H3,(H,19,20,22,25)/t14-/m1/s1
InChIKeyDVSJYLUQDXMJFX-CQSZACIVSA-N
MW469.55 g/mol
LogP0.61
Rot. Bonds9

About 2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91306229) has the molecular formula C18H23N5O6S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

Compound Name2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
PubChem CID91306229
Molecular FormulaC18H23N5O6S2
Molecular Weight469.55 g/mol
Exact Mass469.11
IUPAC Name2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESCc1nsc(NC(=O)C(=NO[C@@H]2CCOC2)c2ccc(S(=O)(=O)N(C)CCO)cc2)n1
InChIInChI=1S/C18H23N5O6S2/c1-12-19-18(30-22-12)20-17(25)16(21-29-14-7-10-28-11-14)13-3-5-15(6-4-13)31(26,27)23(2)8-9-24/h3-6,14,24H,7-11H2,1-2H3,(H,19,20,22,25)/t14-/m1/s1
InChIKeyDVSJYLUQDXMJFX-CQSZACIVSA-N
XLogP0.61
TPSA143.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(5-methyl-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91491546
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91409632
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(dimethylamino)ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91529865
2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91142425
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-[methyl(propan-2-yl)amino]ethoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90718435
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
2-(4-cyclopropylsulfonylphenyl)-N-[5-[2-(diethylamino)ethyl-methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91445812
2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
CID 90970313
N-[5-(2-hydroxyethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
CID 91339555
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
2-(4-cyclopropylsulfonylphenyl)-N-[6-(2-hydroxyethoxy)-1,3-benzothiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91185236
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The IUPAC name of 2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91306229) is 2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.
What is the SMILES notation for 2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The canonical SMILES for 2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is Cc1nsc(NC(=O)C(=NO[C@@H]2CCOC2)c2ccc(S(=O)(=O)N(C)CCO)cc2)n1.
What is the InChIKey of 2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The InChIKey is DVSJYLUQDXMJFX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N5O6S2/c1-12-19-18(30-22-12)20-17(25)16(21-29-14-7-10-28-11-14)13-3-5-15(6-4-13)31(26,27)23(2)8-9-24/h3-6,14,24H,7-11H2,1-2H3,(H,19,20,22,25)/t14-/m1/s1.
What are the key properties of 2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 469.55 g/mol, XLogP of 0.61, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91306229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).