2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide

C21H23ClN4OS — CID 3327311

IUPAC2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide
SMILESCC(C)(C)C1CCc2nc(SCC(=O)Nc3cccc(Cl)n3)c(C#N)cc2C1
InChIInChI=1S/C21H23ClN4OS/c1-21(2,3)15-7-8-16-13(10-15)9-14(11-23)20(24-16)28-12-19(27)26-18-6-4-5-17(22)25-18/h4-6,9,15H,7-8,10,12H2,1-3H3,(H,25,26,27)
InChIKeyUZCUKIFOEJZTHU-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.88
Rot. Bonds4

About 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide

2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide (PubChem CID 3327311) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide
PubChem CID3327311
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide
SMILESCC(C)(C)C1CCc2nc(SCC(=O)Nc3cccc(Cl)n3)c(C#N)cc2C1
InChIInChI=1S/C21H23ClN4OS/c1-21(2,3)15-7-8-16-13(10-15)9-14(11-23)20(24-16)28-12-19(27)26-18-6-4-5-17(22)25-18/h4-6,9,15H,7-8,10,12H2,1-3H3,(H,25,26,27)
InChIKeyUZCUKIFOEJZTHU-UHFFFAOYSA-N
XLogP4.88
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)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

2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 125117671
3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23861419
N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 28963297
2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23803955
2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23861164
N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 23803951
6-tert-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23804309
6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23917336
2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 1086232
2-[[(6S)-3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 1025513
2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 23830495
N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
CID 23833021

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide?
The IUPAC name of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide (CID 3327311) is 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide?
The canonical SMILES for 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide is CC(C)(C)C1CCc2nc(SCC(=O)Nc3cccc(Cl)n3)c(C#N)cc2C1.
What is the InChIKey of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide?
The InChIKey is UZCUKIFOEJZTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-21(2,3)15-7-8-16-13(10-15)9-14(11-23)20(24-16)28-12-19(27)26-18-6-4-5-17(22)25-18/h4-6,9,15H,7-8,10,12H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide?
2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide has a molecular weight of 414.96 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide is sourced from PubChem (CID 3327311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).