2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide

C21H22FN3OS — CID 78835689

IUPAC2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
SMILESCC(Sc1nc2c(cc1C#N)CCCC2)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3OS/c1-13(15-7-9-18(22)10-8-15)24-20(26)14(2)27-21-17(12-23)11-16-5-3-4-6-19(16)25-21/h7-11,13-14H,3-6H2,1-2H3,(H,24,26)
InChIKeyFCSHKYDFHOBCOC-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.33
Rot. Bonds5

About 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 78835689) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
PubChem CID78835689
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
SMILESCC(Sc1nc2c(cc1C#N)CCCC2)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3OS/c1-13(15-7-9-18(22)10-8-15)24-20(26)14(2)27-21-17(12-23)11-16-5-3-4-6-19(16)25-21/h7-11,13-14H,3-6H2,1-2H3,(H,24,26)
InChIKeyFCSHKYDFHOBCOC-UHFFFAOYSA-N
XLogP4.33
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide with MolForge

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Related Compounds

2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23858829
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 23830479
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23970565
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23772486
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23830489
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzamide
CID 23743394
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 78831190
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 23772485
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23914700
3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23801727
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)propanamide
CID 23801690
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2,3-dichlorophenyl)propanamide
CID 23886612

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide (CID 78835689) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide is CC(Sc1nc2c(cc1C#N)CCCC2)C(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is FCSHKYDFHOBCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-13(15-7-9-18(22)10-8-15)24-20(26)14(2)27-21-17(12-23)11-16-5-3-4-6-19(16)25-21/h7-11,13-14H,3-6H2,1-2H3,(H,24,26).
What are the key properties of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide?
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 383.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 78835689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).