2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide

C20H28N2O6S — CID 3236024

IUPAC2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCOC(C)C)c(C)o2)c1
InChIInChI=1S/C20H28N2O6S/c1-14(2)27-10-6-9-21-19(23)13-29(24,25)12-18-15(3)28-20(22-18)16-7-5-8-17(11-16)26-4/h5,7-8,11,14H,6,9-10,12-13H2,1-4H3,(H,21,23)
InChIKeyKWHHSKIMTISNLH-UHFFFAOYSA-N
MW424.52 g/mol
LogP2.50
Rot. Bonds11

About 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide

2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 3236024) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID3236024
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Name2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCOC(C)C)c(C)o2)c1
InChIInChI=1S/C20H28N2O6S/c1-14(2)27-10-6-9-21-19(23)13-29(24,25)12-18-15(3)28-20(22-18)16-7-5-8-17(11-16)26-4/h5,7-8,11,14H,6,9-10,12-13H2,1-4H3,(H,21,23)
InChIKeyKWHHSKIMTISNLH-UHFFFAOYSA-N
XLogP2.50
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(((2-(4-Ethylphenyl)-5-methyloxazol-4-yl)methyl)thio)-N-phenethylacetamide
CID 6622273
AD-5061
CID 9953271
N-cyclopropyl-2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]acetamide
CID 4174238
Ethyl 4-{[({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)acetyl]amino}piperidine-1-carboxylate
CID 3237206
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]-2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3243297
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}acetamide
CID 5307118
2-[[2-(3-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfonyl]-N-tetralin-1-yl-acetamide
CID 9550784
2-{[2-(4-Methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}-N-[(2-methoxyphenyl)methyl]acetamide
CID 16007888
2-{[2-(4-Methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfonyl}-N-[2-(4-methylphenyl)ethyl]acetamide
CID 16008049
4-[({[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}thio)acetyl]morpholine
CID 3235915
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3236486
2-({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}thio)-N-(3-morpholin-4-ylpropyl)acetamide
CID 3237115

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide (CID 3236024) is 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide is COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCOC(C)C)c(C)o2)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is KWHHSKIMTISNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-14(2)27-10-6-9-21-19(23)13-29(24,25)12-18-15(3)28-20(22-18)16-7-5-8-17(11-16)26-4/h5,7-8,11,14H,6,9-10,12-13H2,1-4H3,(H,21,23).
What are the key properties of 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide?
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 424.52 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 3236024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).