N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C22H21FN4OS — CID 46668807

IUPACN-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1cc2nnc(SCC(=O)N(C)C(C)c3ccc(F)cc3)n2c2ccccc12
InChIInChI=1S/C22H21FN4OS/c1-14-12-20-24-25-22(27(20)19-7-5-4-6-18(14)19)29-13-21(28)26(3)15(2)16-8-10-17(23)11-9-16/h4-12,15H,13H2,1-3H3
InChIKeyQGDZZXQPFGTZGH-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.64
Rot. Bonds5

About N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 46668807) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID46668807
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCc1cc2nnc(SCC(=O)N(C)C(C)c3ccc(F)cc3)n2c2ccccc12
InChIInChI=1S/C22H21FN4OS/c1-14-12-20-24-25-22(27(20)19-7-5-4-6-18(14)19)29-13-21(28)26(3)15(2)16-8-10-17(23)11-9-16/h4-12,15H,13H2,1-3H3
InChIKeyQGDZZXQPFGTZGH-UHFFFAOYSA-N
XLogP4.64
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2379040
N-ethyl-N-(2-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 18127799
N-(4-fluorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 23965941
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2613154
N-ethyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 2612995
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol
CID 110879321
N-[1-(3,4-difluorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 46513010
3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2613181
N-[(2-methylphenyl)methyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 18201698
(2R)-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-phenylpropanamide
CID 2613086
(2S)-N-benzyl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 40579205
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 51327794

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 46668807) is N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1cc2nnc(SCC(=O)N(C)C(C)c3ccc(F)cc3)n2c2ccccc12.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is QGDZZXQPFGTZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-14-12-20-24-25-22(27(20)19-7-5-4-6-18(14)19)29-13-21(28)26(3)15(2)16-8-10-17(23)11-9-16/h4-12,15H,13H2,1-3H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 408.50 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 46668807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).