N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide

C13H16N2O3S — CID 79682889

IUPACN-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide
SMILESN#CCc1ccc(NC(=O)CSCC(O)CO)cc1
InChIInChI=1S/C13H16N2O3S/c14-6-5-10-1-3-11(4-2-10)15-13(18)9-19-8-12(17)7-16/h1-4,12,16-17H,5,7-9H2,(H,15,18)
InChIKeyVXNRCAMSSJPUCP-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.78
Rot. Bonds7

About N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide

N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide (PubChem CID 79682889) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide
PubChem CID79682889
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide
SMILESN#CCc1ccc(NC(=O)CSCC(O)CO)cc1
InChIInChI=1S/C13H16N2O3S/c14-6-5-10-1-3-11(4-2-10)15-13(18)9-19-8-12(17)7-16/h1-4,12,16-17H,5,7-9H2,(H,15,18)
InChIKeyVXNRCAMSSJPUCP-UHFFFAOYSA-N
XLogP0.78
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64915481
2-[2-[4-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 6930186
2-(2,3-dihydroxypropylsulfanyl)-N-(4-methylphenyl)acetamide
CID 79682862
N-[4-(cyanomethyl)phenyl]-2-(4-hydroxybutan-2-ylsulfanyl)acetamide
CID 65417940
2-(4-chlorophenyl)sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 7603938
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
2-(azetidin-3-ylmethylsulfanyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 66290955
N-[4-(cyanomethyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 9260610
2-(2,3-dihydroxypropylsulfanyl)-N-(3,4-dimethylphenyl)acetamide
CID 79683189
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
CID 51319532

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide (CID 79682889) is N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide is N#CCc1ccc(NC(=O)CSCC(O)CO)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide?
The InChIKey is VXNRCAMSSJPUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-6-5-10-1-3-11(4-2-10)15-13(18)9-19-8-12(17)7-16/h1-4,12,16-17H,5,7-9H2,(H,15,18).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide has a molecular weight of 280.35 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydroxypropylsulfanyl)acetamide is sourced from PubChem (CID 79682889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).