2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide

C20H22FN3O5S2 — CID 76630828

IUPAC2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide
SMILESO=C(Nc1ncc(F)s1)C(=NOC1CCC(O)CC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H22FN3O5S2/c21-17-11-22-20(30-17)23-19(26)18(24-29-14-5-3-13(25)4-6-14)12-1-7-15(8-2-12)31(27,28)16-9-10-16/h1-2,7-8,11,13-14,16,25H,3-6,9-10H2,(H,22,23,26)
InChIKeyWGEJQDVAYKUAJV-UHFFFAOYSA-N
MW467.54 g/mol
LogP2.88
Rot. Bonds7

About 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide

2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide (PubChem CID 76630828) has the molecular formula C20H22FN3O5S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide
PubChem CID76630828
Molecular FormulaC20H22FN3O5S2
Molecular Weight467.54 g/mol
Exact Mass467.10
IUPAC Name2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide
SMILESO=C(Nc1ncc(F)s1)C(=NOC1CCC(O)CC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C20H22FN3O5S2/c21-17-11-22-20(30-17)23-19(26)18(24-29-14-5-3-13(25)4-6-14)12-1-7-15(8-2-12)31(27,28)16-9-10-16/h1-2,7-8,11,13-14,16,25H,3-6,9-10H2,(H,22,23,26)
InChIKeyWGEJQDVAYKUAJV-UHFFFAOYSA-N
XLogP2.88
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.88
H-Bond Donors ≤ 52
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-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90984512
2-[(1R,3R)-3-ethoxycyclopentyl]oxyimino-N-(5-fluoro-1,3-thiazol-2-yl)-2-[4-[(3S)-oxolan-3-yl]sulfonylphenyl]acetamide
CID 90733237
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(2S)-2-(methoxymethoxy)propoxy]iminoacetamide
CID 91180641
2-[4-[(2-amino-2-oxoethyl)sulfamoyl]phenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91337791
ethyl 3-[[2-[[2-cyclopentyloxyimino-2-(4-cyclopropylsulfonylphenyl)acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 76631248
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
2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyimino-N-(1,3-thiazol-2-yl)acetamide
CID 90970313
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfonylphenyl)-2-(2-methoxyethoxyimino)acetamide
CID 76630698
2-(4-cyclopropylsulfonylphenyl)-2-[(1R,3R)-3-hydroxycyclopentyl]oxyimino-N-[5-[(3R)-1-methylpyrrolidin-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide
CID 90963047

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide?
The IUPAC name of 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide (CID 76630828) is 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide?
The canonical SMILES for 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide is O=C(Nc1ncc(F)s1)C(=NOC1CCC(O)CC1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide?
The InChIKey is WGEJQDVAYKUAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5S2/c21-17-11-22-20(30-17)23-19(26)18(24-29-14-5-3-13(25)4-6-14)12-1-7-15(8-2-12)31(27,28)16-9-10-16/h1-2,7-8,11,13-14,16,25H,3-6,9-10H2,(H,22,23,26).
What are the key properties of 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide?
2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide has a molecular weight of 467.54 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-hydroxycyclohexyl)oxyiminoacetamide is sourced from PubChem (CID 76630828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).