N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide

C20H22N4O2S — CID 164905219

IUPACN-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide
SMILESCCc1ccccc1SCC(=O)N(CC(=O)NN)Cc1ccc(C#N)cc1
InChIInChI=1S/C20H22N4O2S/c1-2-17-5-3-4-6-18(17)27-14-20(26)24(13-19(25)23-22)12-16-9-7-15(11-21)8-10-16/h3-10H,2,12-14,22H2,1H3,(H,23,25)
InChIKeyBKSHWNXBMMYLEF-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.23
Rot. Bonds8

About N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide

N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide (PubChem CID 164905219) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide
PubChem CID164905219
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide
SMILESCCc1ccccc1SCC(=O)N(CC(=O)NN)Cc1ccc(C#N)cc1
InChIInChI=1S/C20H22N4O2S/c1-2-17-5-3-4-6-18(17)27-14-20(26)24(13-19(25)23-22)12-16-9-7-15(11-21)8-10-16/h3-10H,2,12-14,22H2,1H3,(H,23,25)
InChIKeyBKSHWNXBMMYLEF-UHFFFAOYSA-N
XLogP2.23
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide (CID 164905219) is N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide is CCc1ccccc1SCC(=O)N(CC(=O)NN)Cc1ccc(C#N)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide?
The InChIKey is BKSHWNXBMMYLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-2-17-5-3-4-6-18(17)27-14-20(26)24(13-19(25)23-22)12-16-9-7-15(11-21)8-10-16/h3-10H,2,12-14,22H2,1H3,(H,23,25).
What are the key properties of N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide?
N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide has a molecular weight of 382.49 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-(2-ethylphenyl)sulfanyl-N-(2-hydrazinyl-2-oxoethyl)acetamide is sourced from PubChem (CID 164905219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).