N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide

C20H21N3O2S — CID 10270331

IUPACN-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide
SMILESN#CCNC(=O)C(CCSc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H21N3O2S/c21-12-13-22-19(24)18(11-14-26-17-9-5-2-6-10-17)20(25)23-15-16-7-3-1-4-8-16/h1-10,18H,11,13-15H2,(H,22,24)(H,23,25)
InChIKeyRXWDREIYLKMFQX-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.74
Rot. Bonds9

About N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide

N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide (PubChem CID 10270331) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide.

Molecular Properties

Compound NameN-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide
PubChem CID10270331
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC NameN-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide
SMILESN#CCNC(=O)C(CCSc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H21N3O2S/c21-12-13-22-19(24)18(11-14-26-17-9-5-2-6-10-17)20(25)23-15-16-7-3-1-4-8-16/h1-10,18H,11,13-15H2,(H,22,24)(H,23,25)
InChIKeyRXWDREIYLKMFQX-UHFFFAOYSA-N
XLogP2.74
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide 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

(2R)-2-(benzylcarbamoyl)-4-phenylsulfanylbutanoic acid
CID 69478313
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
[2-(benzylamino)-2-oxo-1-phenylethyl] thiocyanate
CID 135051211
(2S)-N-benzyl-2-phenyl-2-phenylsulfanylacetamide
CID 1371457
N-benzyl-2-cyano-3-oxobutanamide
CID 47275479
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353
2-[4-[4-[(benzylamino)methyl]phenyl]phenyl]sulfanyl-N-(cyanomethyl)-4-methylpentanamide
CID 22236122
N-benzyl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325047
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
N-(cyanomethyl)-2-hydroxy-2-phenylacetamide
CID 103687126
N-benzyl-2-methylpropanamide;methane
CID 160760567

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide?
The IUPAC name of N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide (CID 10270331) is N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide.
What is the SMILES notation for N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide?
The canonical SMILES for N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide is N#CCNC(=O)C(CCSc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide?
The InChIKey is RXWDREIYLKMFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c21-12-13-22-19(24)18(11-14-26-17-9-5-2-6-10-17)20(25)23-15-16-7-3-1-4-8-16/h1-10,18H,11,13-15H2,(H,22,24)(H,23,25).
What are the key properties of N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide?
N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide has a molecular weight of 367.47 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(cyanomethyl)-2-(2-phenylsulfanylethyl)propanediamide is sourced from PubChem (CID 10270331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).