5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one

C22H22FN3O2S — CID 134514722

IUPAC5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
SMILESCc1cc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2C(C)NS)cc1N
InChIInChI=1S/C22H22FN3O2S/c1-12-8-18(22(28)14-4-6-15(23)7-5-14)17(9-20(12)24)19-11-26(3)21(27)10-16(19)13(2)25-29/h4-11,13,25,29H,24H2,1-3H3
InChIKeyUQPVEHICMCVWRP-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.81
Rot. Bonds5

About 5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one

5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one (PubChem CID 134514722) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
PubChem CID134514722
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
SMILESCc1cc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2C(C)NS)cc1N
InChIInChI=1S/C22H22FN3O2S/c1-12-8-18(22(28)14-4-6-15(23)7-5-14)17(9-20(12)24)19-11-26(3)21(27)10-16(19)13(2)25-29/h4-11,13,25,29H,24H2,1-3H3
InChIKeyUQPVEHICMCVWRP-UHFFFAOYSA-N
XLogP3.81
TPSA77.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
The IUPAC name of 5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one (CID 134514722) is 5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one.
What is the SMILES notation for 5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
The canonical SMILES for 5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one is Cc1cc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2C(C)NS)cc1N.
What is the InChIKey of 5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
The InChIKey is UQPVEHICMCVWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-12-8-18(22(28)14-4-6-15(23)7-5-14)17(9-20(12)24)19-11-26(3)21(27)10-16(19)13(2)25-29/h4-11,13,25,29H,24H2,1-3H3.
What are the key properties of 5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one?
5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one has a molecular weight of 411.50 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one is sourced from PubChem (CID 134514722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).