N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide

C22H22N2O6S — CID 5307118

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCOc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)c1
InChIInChI=1S/C22H22N2O6S/c1-14-18(24-22(30-14)16-4-3-5-17(9-16)27-2)11-31(26)12-21(25)23-10-15-6-7-19-20(8-15)29-13-28-19/h3-9H,10-13H2,1-2H3,(H,23,25)
InChIKeyGTXCQUJBKCEAFT-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.95
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide (PubChem CID 5307118) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
PubChem CID5307118
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCOc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)c1
InChIInChI=1S/C22H22N2O6S/c1-14-18(24-22(30-14)16-4-3-5-17(9-16)27-2)11-31(26)12-21(25)23-10-15-6-7-19-20(8-15)29-13-28-19/h3-9H,10-13H2,1-2H3,(H,23,25)
InChIKeyGTXCQUJBKCEAFT-UHFFFAOYSA-N
XLogP2.95
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 715368
N-(3-isopropoxypropyl)-2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3236024
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3236486
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-({[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3237345
2-({[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfinyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 3238741
Ethyl 4-{[({[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfinyl)acetyl]amino}piperidine-1-carboxylate
CID 3240142
N-{3-[butyl(ethyl)amino]propyl}-2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3240512

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide (CID 5307118) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide is COc1cccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The InChIKey is GTXCQUJBKCEAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-14-18(24-22(30-14)16-4-3-5-17(9-16)27-2)11-31(26)12-21(25)23-10-15-6-7-19-20(8-15)29-13-28-19/h3-9H,10-13H2,1-2H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide has a molecular weight of 442.49 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide is sourced from PubChem (CID 5307118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).