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

C21H29N3O3S — CID 3237115

IUPAC2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1ccc(-c2nc(CSCC(=O)NCCCN3CCOCC3)c(C)o2)cc1
InChIInChI=1S/C21H29N3O3S/c1-16-4-6-18(7-5-16)21-23-19(17(2)27-21)14-28-15-20(25)22-8-3-9-24-10-12-26-13-11-24/h4-7H,3,8-15H2,1-2H3,(H,22,25)
InChIKeyYWQDDDUWWOLEMN-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.03
Rot. Bonds9

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

2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 3237115) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID3237115
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1ccc(-c2nc(CSCC(=O)NCCCN3CCOCC3)c(C)o2)cc1
InChIInChI=1S/C21H29N3O3S/c1-16-4-6-18(7-5-16)21-23-19(17(2)27-21)14-28-15-20(25)22-8-3-9-24-10-12-26-13-11-24/h4-7H,3,8-15H2,1-2H3,(H,22,25)
InChIKeyYWQDDDUWWOLEMN-UHFFFAOYSA-N
XLogP3.03
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.03
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-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 3237115) is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide is Cc1ccc(-c2nc(CSCC(=O)NCCCN3CCOCC3)c(C)o2)cc1.
What is the InChIKey of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is YWQDDDUWWOLEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16-4-6-18(7-5-16)21-23-19(17(2)27-21)14-28-15-20(25)22-8-3-9-24-10-12-26-13-11-24/h4-7H,3,8-15H2,1-2H3,(H,22,25).
What are the key properties of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 403.55 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 3237115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).