N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide

C24H22N4O4S — CID 18913175

IUPACN-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCCC(Sc1cccc(NC(=O)c2ccco2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C24H22N4O4S/c1-2-20(24(31)26-21-15-22(29)28(27-21)17-9-4-3-5-10-17)33-18-11-6-8-16(14-18)25-23(30)19-12-7-13-32-19/h3-14,20H,2,15H2,1H3,(H,25,30)(H,26,27,31)
InChIKeyUEXMLGJQJWYKQC-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.27
Rot. Bonds7

About N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide

N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 18913175) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide
PubChem CID18913175
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC NameN-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCCC(Sc1cccc(NC(=O)c2ccco2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C24H22N4O4S/c1-2-20(24(31)26-21-15-22(29)28(27-21)17-9-4-3-5-10-17)33-18-11-6-8-16(14-18)25-23(30)19-12-7-13-32-19/h3-14,20H,2,15H2,1H3,(H,25,30)(H,26,27,31)
InChIKeyUEXMLGJQJWYKQC-UHFFFAOYSA-N
XLogP4.27
TPSA104.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18912887
3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 19298495
N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904552
N-[3-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)carbamoyl]phenyl]furan-2-carboxamide
CID 17341622
N-[3-[1-oxo-1-(pyridin-2-ylamino)butan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18913173
N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904532
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]furan-2-carboxamide
CID 18904539
N-[(Z)-1-(3-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320067
N-[(E)-1-(4-hydroxy-2-methoxyphenyl)-3-oxo-3-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19321579
2-fluoro-N-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]-1-phenylethyl]sulfanylphenyl]benzamide
CID 18913049
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 18912491
N-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904628

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide (CID 18913175) is N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide is CCC(Sc1cccc(NC(=O)c2ccco2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1.
What is the InChIKey of N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is UEXMLGJQJWYKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-2-20(24(31)26-21-15-22(29)28(27-21)17-9-4-3-5-10-17)33-18-11-6-8-16(14-18)25-23(30)19-12-7-13-32-19/h3-14,20H,2,15H2,1H3,(H,25,30)(H,26,27,31).
What are the key properties of N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide?
N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 18913175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).