2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide

C17H13N3O2S — CID 51092504

IUPAC2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide
SMILESN#CCSCC(=O)Nc1ccc(Oc2ccccc2C#N)cc1
InChIInChI=1S/C17H13N3O2S/c18-9-10-23-12-17(21)20-14-5-7-15(8-6-14)22-16-4-2-1-3-13(16)11-19/h1-8H,10,12H2,(H,20,21)
InChIKeyKYBIASCVYJBBEM-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.55
Rot. Bonds6

About 2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide

2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide (PubChem CID 51092504) has the molecular formula C17H13N3O2S and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide
PubChem CID51092504
Molecular FormulaC17H13N3O2S
Molecular Weight323.38 g/mol
Exact Mass323.07
IUPAC Name2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide
SMILESN#CCSCC(=O)Nc1ccc(Oc2ccccc2C#N)cc1
InChIInChI=1S/C17H13N3O2S/c18-9-10-23-12-17(21)20-14-5-7-15(8-6-14)22-16-4-2-1-3-13(16)11-19/h1-8H,10,12H2,(H,20,21)
InChIKeyKYBIASCVYJBBEM-UHFFFAOYSA-N
XLogP3.55
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 43069042
2-(2-cyanophenoxy)-N-[4-(2-methoxyphenoxy)phenyl]acetamide
CID 27901734
N-[4-(2-chlorophenoxy)phenyl]-2-cyanoacetamide
CID 168524296
1-[4-(2-cyanophenoxy)phenyl]-3-(3-methylbutan-2-yl)urea
CID 60576984
N-[4-(2-cyanophenoxy)phenyl]furan-2-carboxamide
CID 87012577
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 43069113
2-[(2-cyanophenyl)methylsulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 8967517
2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 47166085
2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 43171904
N-[4-[4-(2-cyanophenoxy)anilino]-4-oxobutyl]furan-2-carboxamide
CID 86832735
N-[4-(2-cyanophenoxy)phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 60577589
4-(2-cyanophenoxy)benzamide
CID 28825078

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide (CID 51092504) is 2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide is N#CCSCC(=O)Nc1ccc(Oc2ccccc2C#N)cc1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide?
The InChIKey is KYBIASCVYJBBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S/c18-9-10-23-12-17(21)20-14-5-7-15(8-6-14)22-16-4-2-1-3-13(16)11-19/h1-8H,10,12H2,(H,20,21).
What are the key properties of 2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide?
2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide has a molecular weight of 323.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[4-(2-cyanophenoxy)phenyl]acetamide is sourced from PubChem (CID 51092504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).