2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide

C18H20N4O5S — CID 123943491

IUPAC2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide
SMILESO=C(Nc1ccn[nH]1)C(=NO[C@@H]1CCOC1)c1ccc(S(O)(O)C2=CC2)cc1
InChIInChI=1S/C18H20N4O5S/c23-18(20-16-7-9-19-21-16)17(22-27-13-8-10-26-11-13)12-1-3-14(4-2-12)28(24,25)15-5-6-15/h1-5,7,9,13,24-25H,6,8,10-11H2,(H2,19,20,21,23)/t13-/m1/s1
InChIKeyLUFWAAUTMSEUEC-CYBMUJFWSA-N
MW404.45 g/mol
LogP2.96
Rot. Bonds7

About 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide

2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide (PubChem CID 123943491) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide
PubChem CID123943491
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide
SMILESO=C(Nc1ccn[nH]1)C(=NO[C@@H]1CCOC1)c1ccc(S(O)(O)C2=CC2)cc1
InChIInChI=1S/C18H20N4O5S/c23-18(20-16-7-9-19-21-16)17(22-27-13-8-10-26-11-13)12-1-3-14(4-2-12)28(24,25)15-5-6-15/h1-5,7,9,13,24-25H,6,8,10-11H2,(H2,19,20,21,23)/t13-/m1/s1
InChIKeyLUFWAAUTMSEUEC-CYBMUJFWSA-N
XLogP2.96
TPSA129.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-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
N-(5-bromo-2-pyridinyl)-2-(4-cyclopropylsulfonylphenyl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91242447
2-(4-cyclopropylsulfonylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91433780
2-(4-cyclobutylsulfonylphenyl)-N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90984512
2-[4-(3-methoxypropylsulfonyl)phenyl]-N-(5-methoxypyrazin-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 90810436
2-(4-cyclopropylsulfonylphenyl)-N-[7-(methylamino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91110485
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-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 90692501
N-(5-chloro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-2-(oxan-4-yloxyimino)acetamide
CID 76631393
2-(4-cyclopropylsulfonylphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91423736
2-[4-(2-methoxyethylsulfamoyl)phenyl]-N-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-[(3R)-oxolan-3-yl]oxyiminoacetamide
CID 91422716

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide?
The IUPAC name of 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide (CID 123943491) is 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide.
What is the SMILES notation for 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide?
The canonical SMILES for 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide is O=C(Nc1ccn[nH]1)C(=NO[C@@H]1CCOC1)c1ccc(S(O)(O)C2=CC2)cc1.
What is the InChIKey of 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide?
The InChIKey is LUFWAAUTMSEUEC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N4O5S/c23-18(20-16-7-9-19-21-16)17(22-27-13-8-10-26-11-13)12-1-3-14(4-2-12)28(24,25)15-5-6-15/h1-5,7,9,13,24-25H,6,8,10-11H2,(H2,19,20,21,23)/t13-/m1/s1.
What are the key properties of 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide?
2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide has a molecular weight of 404.45 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropen-1-yl(dihydroxy)-λ4-sulfanyl]phenyl]-2-[(3R)-oxolan-3-yl]oxyimino-N-(1H-pyrazol-5-yl)acetamide is sourced from PubChem (CID 123943491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).