2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide

C18H26N2O2S — CID 109380738

IUPAC2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide
SMILESCC(C)C(O)C(C)(C)CNC(=O)CSCc1ccc(C#N)cc1
InChIInChI=1S/C18H26N2O2S/c1-13(2)17(22)18(3,4)12-20-16(21)11-23-10-15-7-5-14(9-19)6-8-15/h5-8,13,17,22H,10-12H2,1-4H3,(H,20,21)
InChIKeyXLGGOMIFZZLHIN-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.95
Rot. Bonds8

About 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide

2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide (PubChem CID 109380738) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide
PubChem CID109380738
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide
SMILESCC(C)C(O)C(C)(C)CNC(=O)CSCc1ccc(C#N)cc1
InChIInChI=1S/C18H26N2O2S/c1-13(2)17(22)18(3,4)12-20-16(21)11-23-10-15-7-5-14(9-19)6-8-15/h5-8,13,17,22H,10-12H2,1-4H3,(H,20,21)
InChIKeyXLGGOMIFZZLHIN-UHFFFAOYSA-N
XLogP2.95
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)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

1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389003
2-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
CID 119192247
2-[(4-cyanophenyl)methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 51168797
2-[(4-cyanophenyl)methylsulfanyl]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 55919381
2-[(4-cyanophenyl)methylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445375
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 49089556
3-[4-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540597
2-[(4-cyanophenyl)methylsulfanyl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 55741154
4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
CID 42558413
N-[3-[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanamide
CID 55760326
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65109835
2-[(4-cyanophenyl)methylsulfanyl]-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 55766106

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide (CID 109380738) is 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide is CC(C)C(O)C(C)(C)CNC(=O)CSCc1ccc(C#N)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide?
The InChIKey is XLGGOMIFZZLHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-13(2)17(22)18(3,4)12-20-16(21)11-23-10-15-7-5-14(9-19)6-8-15/h5-8,13,17,22H,10-12H2,1-4H3,(H,20,21).
What are the key properties of 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide?
2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide has a molecular weight of 334.49 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide is sourced from PubChem (CID 109380738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).