2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide

C20H26ClN3O3S — CID 3236658

IUPAC2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)NCCCN1CCOCC1
InChIInChI=1S/C20H26ClN3O3S/c1-15-18(23-20(27-15)16-3-5-17(21)6-4-16)13-28-14-19(25)22-7-2-8-24-9-11-26-12-10-24/h3-6H,2,7-14H2,1H3,(H,22,25)
InChIKeyMLHOEKWSIPZWRJ-UHFFFAOYSA-N
MW423.97 g/mol
LogP3.38
Rot. Bonds9

About 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 3236658) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID3236658
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)NCCCN1CCOCC1
InChIInChI=1S/C20H26ClN3O3S/c1-15-18(23-20(27-15)16-3-5-17(21)6-4-16)13-28-14-19(25)22-7-2-8-24-9-11-26-12-10-24/h3-6H,2,7-14H2,1H3,(H,22,25)
InChIKeyMLHOEKWSIPZWRJ-UHFFFAOYSA-N
XLogP3.38
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 3236658) is 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide is Cc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)NCCCN1CCOCC1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is MLHOEKWSIPZWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-15-18(23-20(27-15)16-3-5-17(21)6-4-16)13-28-14-19(25)22-7-2-8-24-9-11-26-12-10-24/h3-6H,2,7-14H2,1H3,(H,22,25).
What are the key properties of 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 423.97 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 3236658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).