N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide

C21H25N3OS — CID 51565788

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
SMILESC[C@H](c1ccccc1)N(C)CC(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C21H25N3OS/c1-17(18-8-4-3-5-9-18)24(2)15-21(25)23-12-13-26-16-20-11-7-6-10-19(20)14-22/h3-11,17H,12-13,15-16H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyOIKFOAZJRDTISB-QGZVFWFLSA-N
MW367.52 g/mol
LogP3.60
Rot. Bonds9

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide (PubChem CID 51565788) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
PubChem CID51565788
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
SMILESC[C@H](c1ccccc1)N(C)CC(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C21H25N3OS/c1-17(18-8-4-3-5-9-18)24(2)15-21(25)23-12-13-26-16-20-11-7-6-10-19(20)14-22/h3-11,17H,12-13,15-16H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyOIKFOAZJRDTISB-QGZVFWFLSA-N
XLogP3.60
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 17467467
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide
CID 51197452
2-[2-(1-sulfanylethylamino)ethylsulfanylmethyl]benzonitrile
CID 123970035
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 8757183
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095
(2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
CID 94782834
N-[4-[2-[2-[(2-cyanophenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 112832495
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenoxy)acetamide
CID 8757102

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide (CID 51565788) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide is C[C@H](c1ccccc1)N(C)CC(=O)NCCSCc1ccccc1C#N.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide?
The InChIKey is OIKFOAZJRDTISB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-17(18-8-4-3-5-9-18)24(2)15-21(25)23-12-13-26-16-20-11-7-6-10-19(20)14-22/h3-11,17H,12-13,15-16H2,1-2H3,(H,23,25)/t17-/m1/s1.
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide has a molecular weight of 367.52 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide is sourced from PubChem (CID 51565788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).