N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide

C17H17N3OS2 — CID 51197452

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide
SMILESN#Cc1ccccc1CSCCNC(=O)CSc1ccncc1
InChIInChI=1S/C17H17N3OS2/c18-11-14-3-1-2-4-15(14)12-22-10-9-20-17(21)13-23-16-5-7-19-8-6-16/h1-8H,9-10,12-13H2,(H,20,21)
InChIKeyKFAGXBMDNOOWER-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.09
Rot. Bonds8

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide (PubChem CID 51197452) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide
PubChem CID51197452
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide
SMILESN#Cc1ccccc1CSCCNC(=O)CSc1ccncc1
InChIInChI=1S/C17H17N3OS2/c18-11-14-3-1-2-4-15(14)12-22-10-9-20-17(21)13-23-16-5-7-19-8-6-16/h1-8H,9-10,12-13H2,(H,20,21)
InChIKeyKFAGXBMDNOOWER-UHFFFAOYSA-N
XLogP3.09
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.09
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

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 8757183
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide
CID 8757155
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]acetamide
CID 24666894
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 8757092
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 51565788
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 46571757
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8757103
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide (CID 51197452) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide is N#Cc1ccccc1CSCCNC(=O)CSc1ccncc1.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide?
The InChIKey is KFAGXBMDNOOWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c18-11-14-3-1-2-4-15(14)12-22-10-9-20-17(21)13-23-16-5-7-19-8-6-16/h1-8H,9-10,12-13H2,(H,20,21).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide has a molecular weight of 343.48 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-pyridin-4-ylsulfanylacetamide is sourced from PubChem (CID 51197452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).