2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

C22H28N4O3S — CID 55464363

IUPAC2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCSc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H28N4O3S/c1-25(16-22(28)24-18-5-9-20(30-2)10-6-18)15-21(27)23-17-3-7-19(8-4-17)26-11-13-29-14-12-26/h3-10H,11-16H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyNPUUNTTVALDVID-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.75
Rot. Bonds8

About 2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 55464363) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID55464363
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCSc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C22H28N4O3S/c1-25(16-22(28)24-18-5-9-20(30-2)10-6-18)15-21(27)23-17-3-7-19(8-4-17)26-11-13-29-14-12-26/h3-10H,11-16H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyNPUUNTTVALDVID-UHFFFAOYSA-N
XLogP2.75
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]acetamide
CID 8592798
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 8592818
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464279
2-[[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592894
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4818824
2-[methyl-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55504037
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 24681289
methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592985
2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55411344
2-[methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8592856

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 55464363) is 2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is CSc1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is NPUUNTTVALDVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-25(16-22(28)24-18-5-9-20(30-2)10-6-18)15-21(27)23-17-3-7-19(8-4-17)26-11-13-29-14-12-26/h3-10H,11-16H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 428.56 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 55464363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).