N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide

C21H25N3OS — CID 55738018

IUPACN-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
SMILESCN(CCCNC(=O)CSCc1ccc(C#N)cc1)Cc1ccccc1
InChIInChI=1S/C21H25N3OS/c1-24(15-19-6-3-2-4-7-19)13-5-12-23-21(25)17-26-16-20-10-8-18(14-22)9-11-20/h2-4,6-11H,5,12-13,15-17H2,1H3,(H,23,25)
InChIKeyDUYSGARJDCCVQV-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.43
Rot. Bonds10

About N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide

N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide (PubChem CID 55738018) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
PubChem CID55738018
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
SMILESCN(CCCNC(=O)CSCc1ccc(C#N)cc1)Cc1ccccc1
InChIInChI=1S/C21H25N3OS/c1-24(15-19-6-3-2-4-7-19)13-5-12-23-21(25)17-26-16-20-10-8-18(14-22)9-11-20/h2-4,6-11H,5,12-13,15-17H2,1H3,(H,23,25)
InChIKeyDUYSGARJDCCVQV-UHFFFAOYSA-N
XLogP3.43
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.43
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

2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 51168797
N-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide
CID 71792878
2-amino-N-[3-[benzyl(methyl)amino]propyl]acetamide;dihydrochloride
CID 119835671
2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 55919381
2-[(4-cyanophenyl)methylsulfanyl]-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 55766106
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
3-[benzyl(methyl)amino]-N-(4-cyanophenyl)propanamide
CID 28792972
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 55741154
N-[3-[benzyl(methyl)amino]propyl]-2-cyano-2-phenylacetamide
CID 113230171
N-[3-[benzyl(methyl)amino]propyl]octanamide
CID 173154177
N-[3-[benzyl(methyl)amino]propyl]-5-chloropentanamide
CID 28971541
2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
CID 90551897

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide (CID 55738018) is N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide is CN(CCCNC(=O)CSCc1ccc(C#N)cc1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
The InChIKey is DUYSGARJDCCVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-24(15-19-6-3-2-4-7-19)13-5-12-23-21(25)17-26-16-20-10-8-18(14-22)9-11-20/h2-4,6-11H,5,12-13,15-17H2,1H3,(H,23,25).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide?
N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide has a molecular weight of 367.52 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 55738018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).