3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C24H31N3O3S — CID 55620802

IUPAC3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(N2CCOCC2)cc1C
InChIInChI=1S/C24H31N3O3S/c1-17-5-4-6-19(15-17)23(28)26-22(9-14-31-3)24(29)25-21-8-7-20(16-18(21)2)27-10-12-30-13-11-27/h4-8,15-16,22H,9-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyQWQZXIQNYXNNOC-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.63
Rot. Bonds8

About 3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55620802) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55620802
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(N2CCOCC2)cc1C
InChIInChI=1S/C24H31N3O3S/c1-17-5-4-6-19(15-17)23(28)26-22(9-14-31-3)24(29)25-21-8-7-20(16-18(21)2)27-10-12-30-13-11-27/h4-8,15-16,22H,9-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyQWQZXIQNYXNNOC-UHFFFAOYSA-N
XLogP3.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
(2R)-2-(carbamoylamino)-N-(2,4-dimorpholin-4-ylphenyl)-4-methylsulfanylbutanamide
CID 40974690
N-[(2R)-1-(2,4-dimorpholin-4-ylanilino)-1-oxopropan-2-yl]-3-methylbenzamide
CID 41080718
N-[(2R)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 40786677
4-chloro-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 166205907
4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide
CID 25353454
N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335470
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 42932781
N-[1-[4-(3-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134059593
N-[(2R)-1-(4-fluoro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 8865768
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55620802) is 3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)Nc1ccc(N2CCOCC2)cc1C.
What is the InChIKey of 3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is QWQZXIQNYXNNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-17-5-4-6-19(15-17)23(28)26-22(9-14-31-3)24(29)25-21-8-7-20(16-18(21)2)27-10-12-30-13-11-27/h4-8,15-16,22H,9-14H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 441.60 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(2-methyl-4-morpholin-4-ylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55620802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).