4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C22H17N5O5S — CID 46428432

IUPAC4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17N5O5S/c1-13-9-16(32-22-15(11-23)3-2-8-25-22)5-6-17(13)26-20(28)12-33-19-7-4-14(21(24)29)10-18(19)27(30)31/h2-10H,12H2,1H3,(H2,24,29)(H,26,28)
InChIKeyVLTZWIZLLIDASF-UHFFFAOYSA-N
MW463.48 g/mol
LogP3.79
Rot. Bonds8

About 4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 46428432) has the molecular formula C22H17N5O5S and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID46428432
Molecular FormulaC22H17N5O5S
Molecular Weight463.48 g/mol
Exact Mass463.10
IUPAC Name4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17N5O5S/c1-13-9-16(32-22-15(11-23)3-2-8-25-22)5-6-17(13)26-20(28)12-33-19-7-4-14(21(24)29)10-18(19)27(30)31/h2-10H,12H2,1H3,(H2,24,29)(H,26,28)
InChIKeyVLTZWIZLLIDASF-UHFFFAOYSA-N
XLogP3.79
TPSA161.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide
CID 46485325
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(2-nitrophenyl)acetamide
CID 55647504
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55932182
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4,4,4-trifluorobutanamide
CID 122142915
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46485378
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(3,4-dichlorophenoxy)acetamide
CID 55763946
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4-propan-2-yloxybenzamide
CID 46428427
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]-3-(2-fluorophenyl)propanamide
CID 55764183
4-[2-[3-(cyanomethoxy)anilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 55800242
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55764036
4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26894141

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 46428432) is 4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is VLTZWIZLLIDASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5S/c1-13-9-16(32-22-15(11-23)3-2-8-25-22)5-6-17(13)26-20(28)12-33-19-7-4-14(21(24)29)10-18(19)27(30)31/h2-10H,12H2,1H3,(H2,24,29)(H,26,28).
What are the key properties of 4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 463.48 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 46428432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).