N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide

C21H18FN3OS — CID 2161058

IUPACN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C21H18FN3OS/c1-15-13-20(24-19-6-3-2-5-18(15)19)27-14-21(26)25(12-4-11-23)17-9-7-16(22)8-10-17/h2-3,5-10,13H,4,12,14H2,1H3
InChIKeyFYUHSKFLMOMOBQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.72
Rot. Bonds6

About N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide (PubChem CID 2161058) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
PubChem CID2161058
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C21H18FN3OS/c1-15-13-20(24-19-6-3-2-5-18(15)19)27-14-21(26)25(12-4-11-23)17-9-7-16(22)8-10-17/h2-3,5-10,13H,4,12,14H2,1H3
InChIKeyFYUHSKFLMOMOBQ-UHFFFAOYSA-N
XLogP4.72
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide 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

N-(2-cyanoethyl)-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2116332
N-(2-cyanoethyl)-2-(2-methylquinazolin-4-yl)sulfanyl-N-phenylacetamide
CID 84601919
N-methyl-2-(4-methylquinolin-2-yl)sulfanyl-N-phenylacetamide
CID 2423564
N-(2-cyanoethyl)-2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-phenylacetamide
CID 6409017
2-[3-(4-chloro-2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 2576828
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)-N-(4-fluorophenyl)acetamide
CID 16532642
N-(4-fluorophenyl)-2-[methyl-[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]acetamide
CID 4880236
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 38918562
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587159
N-(2-cyanoethyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2086128
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2607901
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 16509647

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide (CID 2161058) is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide is Cc1cc(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc12.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The InChIKey is FYUHSKFLMOMOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-15-13-20(24-19-6-3-2-5-18(15)19)27-14-21(26)25(12-4-11-23)17-9-7-16(22)8-10-17/h2-3,5-10,13H,4,12,14H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide?
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide has a molecular weight of 379.46 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2161058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).