2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide

C22H21N3O2S — CID 78794452

IUPAC2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cc(C)ccn2)cc1
InChIInChI=1S/C22H21N3O2S/c1-15-7-9-17(10-8-15)24-21(26)14-28-19-6-4-3-5-18(19)22(27)25-20-13-16(2)11-12-23-20/h3-13H,14H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyAGJPKXMZJGNDEL-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.68
Rot. Bonds6

About 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 78794452) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide
PubChem CID78794452
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cc(C)ccn2)cc1
InChIInChI=1S/C22H21N3O2S/c1-15-7-9-17(10-8-15)24-21(26)14-28-19-6-4-3-5-18(19)22(27)25-20-13-16(2)11-12-23-20/h3-13H,14H2,1-2H3,(H,24,26)(H,23,25,27)
InChIKeyAGJPKXMZJGNDEL-UHFFFAOYSA-N
XLogP4.68
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-quinoxalin-6-ylbenzamide
CID 112845760
N-(2-fluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 78777754
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 112762736
N-(3-ethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 112790919
N-(5-fluoro-2-methylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55345576
N-(2,3-dichlorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55345939
N-[1-(3-chlorophenyl)ethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334838
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 55566962
N-(4-methylphenyl)-2-[2-[[(3-phenyl-1H-pyrazole-5-carbonyl)amino]carbamoyl]phenyl]sulfanylacetamide
CID 4858191
N-(1-adamantyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55334827
N-[(2R)-2-(ethylamino)propyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 120651172
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide?
The IUPAC name of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide (CID 78794452) is 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide.
What is the SMILES notation for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cc(C)ccn2)cc1.
What is the InChIKey of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide?
The InChIKey is AGJPKXMZJGNDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-15-7-9-17(10-8-15)24-21(26)14-28-19-6-4-3-5-18(19)22(27)25-20-13-16(2)11-12-23-20/h3-13H,14H2,1-2H3,(H,24,26)(H,23,25,27).
What are the key properties of 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide?
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 391.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 78794452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).