2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

C21H23N3O5S2 — CID 23799347

IUPAC2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1
InChIInChI=1S/C21H23N3O5S2/c1-2-31(26,27)17-7-8-19-18(13-17)23-21(29-19)30-14-20(25)22-15-3-5-16(6-4-15)24-9-11-28-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,22,25)
InChIKeyKEBBIMRTYKRGMC-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.19
Rot. Bonds7

About 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 23799347) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID23799347
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1
InChIInChI=1S/C21H23N3O5S2/c1-2-31(26,27)17-7-8-19-18(13-17)23-21(29-19)30-14-20(25)22-15-3-5-16(6-4-15)24-9-11-28-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,22,25)
InChIKeyKEBBIMRTYKRGMC-UHFFFAOYSA-N
XLogP3.19
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 23797203
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 23903330
N-(4-chlorophenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23799713
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2369682
ethyl 4-[[2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 2378985
N-(4-bromo-3-methylphenyl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23737397
N-(3-chloro-4-methylphenyl)-2-[(6-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 38112974
2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2348060
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2646333
N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23761832
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-iodo-2-methylphenyl)acetamide
CID 23932573
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 23799347) is 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1.
What is the InChIKey of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is KEBBIMRTYKRGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-2-31(26,27)17-7-8-19-18(13-17)23-21(29-19)30-14-20(25)22-15-3-5-16(6-4-15)24-9-11-28-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,22,25).
What are the key properties of 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 461.57 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 23799347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).