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

C20H24FN5O5S2 — CID 91215577

IUPACN-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=NO[C@@H]3CCOC3)C(=O)Nc3ncc(F)s3)cc2)CCN1
InChIInChI=1S/C20H24FN5O5S2/c1-13-11-26(8-7-22-13)33(28,29)16-4-2-14(3-5-16)18(25-31-15-6-9-30-12-15)19(27)24-20-23-10-17(21)32-20/h2-5,10,13,15,22H,6-9,11-12H2,1H3,(H,23,24,27)/t13-,15-/m1/s1
InChIKeyFIRFHJISTPGORB-UKRRQHHQSA-N
MW497.57 g/mol
LogP1.41
Rot. Bonds7

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

N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (PubChem CID 91215577) has the molecular formula C20H24FN5O5S2 and a molecular weight of 497.57 g/mol. Its IUPAC name is N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.

Molecular Properties

Compound NameN-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
PubChem CID91215577
Molecular FormulaC20H24FN5O5S2
Molecular Weight497.57 g/mol
Exact Mass497.12
IUPAC NameN-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(=NO[C@@H]3CCOC3)C(=O)Nc3ncc(F)s3)cc2)CCN1
InChIInChI=1S/C20H24FN5O5S2/c1-13-11-26(8-7-22-13)33(28,29)16-4-2-14(3-5-16)18(25-31-15-6-9-30-12-15)19(27)24-20-23-10-17(21)32-20/h2-5,10,13,15,22H,6-9,11-12H2,1H3,(H,23,24,27)/t13-,15-/m1/s1
InChIKeyFIRFHJISTPGORB-UKRRQHHQSA-N
XLogP1.41
TPSA122.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 90692501
tert-butyl 4-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 91268223
2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90984512
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-amino-2-oxoethyl)sulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91337791
[(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
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-[2-(dimethylamino)ethylsulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91142425
N-[4-[C-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]-N-[(3R)-oxolan-3-yl]oxycarbonimidoyl]phenyl]cyclopropanecarboxamide
CID 90867288
(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-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
CID 90733237
(2E)-2-(3-chloro-4-methylsulfanylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(oxolan-3-yloxyimino)acetamide
CID 143392607

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide (CID 91215577) is N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide.
What is the SMILES notation for N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The canonical SMILES for N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is C[C@@H]1CN(S(=O)(=O)c2ccc(C(=NO[C@@H]3CCOC3)C(=O)Nc3ncc(F)s3)cc2)CCN1.
What is the InChIKey of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
The InChIKey is FIRFHJISTPGORB-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H24FN5O5S2/c1-13-11-26(8-7-22-13)33(28,29)16-4-2-14(3-5-16)18(25-31-15-6-9-30-12-15)19(27)24-20-23-10-17(21)32-20/h2-5,10,13,15,22H,6-9,11-12H2,1H3,(H,23,24,27)/t13-,15-/m1/s1.
What are the key properties of N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide?
N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide has a molecular weight of 497.57 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3R)-3-methylpiperazin-1-yl]sulfonylphenyl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide is sourced from PubChem (CID 91215577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).