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

C21H29N3O4S — CID 5307119

IUPAC2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2CCCC2)c(C)o1
InChIInChI=1S/C21H29N3O4S/c1-16-8-3-4-9-18(16)21-23-19(17(2)28-21)14-29(26,27)15-20(25)22-10-7-13-24-11-5-6-12-24/h3-4,8-9H,5-7,10-15H2,1-2H3,(H,22,25)
InChIKeyKFJXYAFIMZQKDN-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.48
Rot. Bonds9

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

2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 5307119) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID5307119
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2CCCC2)c(C)o1
InChIInChI=1S/C21H29N3O4S/c1-16-8-3-4-9-18(16)21-23-19(17(2)28-21)14-29(26,27)15-20(25)22-10-7-13-24-11-5-6-12-24/h3-4,8-9H,5-7,10-15H2,1-2H3,(H,22,25)
InChIKeyKFJXYAFIMZQKDN-UHFFFAOYSA-N
XLogP2.48
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.48
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-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 5307119) is 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCCN2CCCC2)c(C)o1.
What is the InChIKey of 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is KFJXYAFIMZQKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-16-8-3-4-9-18(16)21-23-19(17(2)28-21)14-29(26,27)15-20(25)22-10-7-13-24-11-5-6-12-24/h3-4,8-9H,5-7,10-15H2,1-2H3,(H,22,25).
What are the key properties of 2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 419.55 g/mol, XLogP of 2.48, 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-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 5307119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).