N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide

C14H18N2O2S — CID 65417940

IUPACN-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
SMILESCC(CCO)SCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C14H18N2O2S/c1-11(7-9-17)19-10-14(18)16-13-4-2-12(3-5-13)6-8-15/h2-5,11,17H,6-7,9-10H2,1H3,(H,16,18)
InChIKeyXOTIRIHXMOOGMI-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.20
Rot. Bonds7

About N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide

N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide (PubChem CID 65417940) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
PubChem CID65417940
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
SMILESCC(CCO)SCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C14H18N2O2S/c1-11(7-9-17)19-10-14(18)16-13-4-2-12(3-5-13)6-8-15/h2-5,11,17H,6-7,9-10H2,1H3,(H,16,18)
InChIKeyXOTIRIHXMOOGMI-UHFFFAOYSA-N
XLogP2.20
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[4-(cyanomethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9260795
N-(3-chloro-4-cyanophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417290
3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64915481
N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 79682889
2-(4-aminobutan-2-ylsulfanyl)-N-(4-ethylphenyl)acetamide
CID 66229760
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 6930186
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
2-(4-aminobutan-2-ylsulfanyl)-N-(4-propylphenyl)acetamide
CID 66230503
2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 9260769

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide (CID 65417940) is N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide is CC(CCO)SCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide?
The InChIKey is XOTIRIHXMOOGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-11(7-9-17)19-10-14(18)16-13-4-2-12(3-5-13)6-8-15/h2-5,11,17H,6-7,9-10H2,1H3,(H,16,18).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide has a molecular weight of 278.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide is sourced from PubChem (CID 65417940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).