2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

C19H20FN3O5S2 — CID 90984512

IUPAC2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESO=C(Nc1ncc(F)s1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CCC2)cc1
InChIInChI=1S/C19H20FN3O5S2/c20-16-10-21-19(29-16)22-18(24)17(23-28-13-8-9-27-11-13)12-4-6-15(7-5-12)30(25,26)14-2-1-3-14/h4-7,10,13-14H,1-3,8-9,11H2,(H,21,22,24)/t13-/m1/s1
InChIKeyGMKXQNVQOMATBZ-CYBMUJFWSA-N
MW453.52 g/mol
LogP2.76
Rot. Bonds7

About 2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide

2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 90984512) has the molecular formula C19H20FN3O5S2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

Compound Name2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
PubChem CID90984512
Molecular FormulaC19H20FN3O5S2
Molecular Weight453.52 g/mol
Exact Mass453.08
IUPAC Name2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESO=C(Nc1ncc(F)s1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CCC2)cc1
InChIInChI=1S/C19H20FN3O5S2/c20-16-10-21-19(29-16)22-18(24)17(23-28-13-8-9-27-11-13)12-4-6-15(7-5-12)30(25,26)14-2-1-3-14/h4-7,10,13-14H,1-3,8-9,11H2,(H,21,22,24)/t13-/m1/s1
InChIKeyGMKXQNVQOMATBZ-CYBMUJFWSA-N
XLogP2.76
TPSA106.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-amino-2-oxoethyl)sulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91337791
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide
CID 76630828
2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
CID 90733237
N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 90692501
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-[2-(dimethylamino)ethylsulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91142425
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91409632
N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide
CID 90867288
2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
CID 90970313
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91215577
[(1,1-dioxo-1,4-thiazinan-4-yl)-[4-[(E)-C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]-hydroxy-λ4-sulfanyl]oxidanium
CID 143392303
2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91433780

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The IUPAC name of 2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 90984512) is 2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.
What is the SMILES notation for 2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The canonical SMILES for 2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is O=C(Nc1ncc(F)s1)C(=NO[C@@H]1CCOC1)c1ccc(S(=O)(=O)C2CCC2)cc1.
What is the InChIKey of 2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The InChIKey is GMKXQNVQOMATBZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20FN3O5S2/c20-16-10-21-19(29-16)22-18(24)17(23-28-13-8-9-27-11-13)12-4-6-15(7-5-12)30(25,26)14-2-1-3-14/h4-7,10,13-14H,1-3,8-9,11H2,(H,21,22,24)/t13-/m1/s1.
What are the key properties of 2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 453.52 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 90984512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).