N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide

C19H19N3O2S — CID 78772625

IUPACN-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C19H19N3O2S/c1-14(23)21-10-11-22-19(24)17-4-2-3-5-18(17)25-13-16-8-6-15(12-20)7-9-16/h2-9H,10-11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyDNBWJTWTOMMQAW-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.72
Rot. Bonds7

About N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide

N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide (PubChem CID 78772625) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
PubChem CID78772625
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
SMILESCC(=O)NCCNC(=O)c1ccccc1SCc1ccc(C#N)cc1
InChIInChI=1S/C19H19N3O2S/c1-14(23)21-10-11-22-19(24)17-4-2-3-5-18(17)25-13-16-8-6-15(12-20)7-9-16/h2-9H,10-11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyDNBWJTWTOMMQAW-UHFFFAOYSA-N
XLogP2.72
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-N-propylbenzamide
CID 30878901
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(diethylamino)ethyl]benzamide
CID 112759750
N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759144
N-(3-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112763239
N-[(4-chlorophenyl)methyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 26533303
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 112792249
[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624344
4-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 19931724
N-[1-(3-chlorophenyl)ethyl]-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759044
2-[(4-cyanophenyl)methylsulfanyl]-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 112827242
[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624332
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 112789910

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide?
The IUPAC name of N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide (CID 78772625) is N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide is CC(=O)NCCNC(=O)c1ccccc1SCc1ccc(C#N)cc1.
What is the InChIKey of N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide?
The InChIKey is DNBWJTWTOMMQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-14(23)21-10-11-22-19(24)17-4-2-3-5-18(17)25-13-16-8-6-15(12-20)7-9-16/h2-9H,10-11,13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide?
N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide has a molecular weight of 353.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide is sourced from PubChem (CID 78772625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).