N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide

C22H18N4O4S — CID 46485378

IUPACN-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O4S/c1-14-12-18(30-22-16(13-23)4-3-11-24-22)7-10-20(14)25-21(27)15(2)31-19-8-5-17(6-9-19)26(28)29/h3-12,15H,1-2H3,(H,25,27)
InChIKeyQMHASEIOQYVSCO-UHFFFAOYSA-N
MW434.48 g/mol
LogP5.08
Rot. Bonds7

About N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 46485378) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID46485378
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O4S/c1-14-12-18(30-22-16(13-23)4-3-11-24-22)7-10-20(14)25-21(27)15(2)31-19-8-5-17(6-9-19)26(28)29/h3-12,15H,1-2H3,(H,25,27)
InChIKeyQMHASEIOQYVSCO-UHFFFAOYSA-N
XLogP5.08
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(2-nitrophenyl)acetamide
CID 55647504
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-propan-2-yloxybenzamide
CID 46428427
(2R)-N-(4-fluoro-2-methylphenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 8571036
4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 46428432
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55763880
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4,4,4-trifluorobutanamide
CID 122142915
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-(2-fluorophenyl)propanamide
CID 55764183
3-(2-chlorophenyl)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]propanamide
CID 55763808
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-(2-ethoxyphenyl)propanamide
CID 46485355
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 51114372
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-1-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 167915628

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 46485378) is N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide is Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is QMHASEIOQYVSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-14-12-18(30-22-16(13-23)4-3-11-24-22)7-10-20(14)25-21(27)15(2)31-19-8-5-17(6-9-19)26(28)29/h3-12,15H,1-2H3,(H,25,27).
What are the key properties of N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 434.48 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 46485378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).