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

C23H27N3OS — CID 23861419

IUPAC3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCC(C)(C)C1CCc2nc(SCCC(=O)Nc3ccccc3)c(C#N)cc2C1
InChIInChI=1S/C23H27N3OS/c1-23(2,3)18-9-10-20-16(14-18)13-17(15-24)22(26-20)28-12-11-21(27)25-19-7-5-4-6-8-19/h4-8,13,18H,9-12,14H2,1-3H3,(H,25,27)
InChIKeyADBMMJOFPUOZTK-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.23
Rot. Bonds5

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

3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 23861419) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
PubChem CID23861419
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCC(C)(C)C1CCc2nc(SCCC(=O)Nc3ccccc3)c(C#N)cc2C1
InChIInChI=1S/C23H27N3OS/c1-23(2,3)18-9-10-20-16(14-18)13-17(15-24)22(26-20)28-12-11-21(27)25-19-7-5-4-6-8-19/h4-8,13,18H,9-12,14H2,1-3H3,(H,25,27)
InChIKeyADBMMJOFPUOZTK-UHFFFAOYSA-N
XLogP5.23
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23917336
6-tert-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23804309
N-(3-chlorophenyl)-3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanamide
CID 23833021
3-[(3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 23861457
2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide
CID 3327311
ethyl 2-[2-[3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate
CID 23889359
3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23775182
3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23973256
N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 23803951
3-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 21233660
3-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-pyridin-4-ylpropanamide
CID 23775278
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

Frequently Asked Questions

What is the IUPAC name of 3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide (CID 23861419) is 3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide is CC(C)(C)C1CCc2nc(SCCC(=O)Nc3ccccc3)c(C#N)cc2C1.
What is the InChIKey of 3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is ADBMMJOFPUOZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-23(2,3)18-9-10-20-16(14-18)13-17(15-24)22(26-20)28-12-11-21(27)25-19-7-5-4-6-8-19/h4-8,13,18H,9-12,14H2,1-3H3,(H,25,27).
What are the key properties of 3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide?
3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 393.56 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 23861419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).