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

C22H22N2O5S — CID 20860441

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1
InChIInChI=1S/C22H22N2O5S/c1-14-3-6-17(7-4-14)22-24-18(15(2)29-22)11-30(26)12-21(25)23-10-16-5-8-19-20(9-16)28-13-27-19/h3-9H,10-13H2,1-2H3,(H,23,25)
InChIKeyBXVDDYIKMKOPMK-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.25
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide (PubChem CID 20860441) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
PubChem CID20860441
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1
InChIInChI=1S/C22H22N2O5S/c1-14-3-6-17(7-4-14)22-24-18(15(2)29-22)11-30(26)12-21(25)23-10-16-5-8-19-20(9-16)28-13-27-19/h3-9H,10-13H2,1-2H3,(H,23,25)
InChIKeyBXVDDYIKMKOPMK-UHFFFAOYSA-N
XLogP3.25
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide (CID 20860441) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide is Cc1ccc(-c2nc(CS(=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The InChIKey is BXVDDYIKMKOPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-14-3-6-17(7-4-14)22-24-18(15(2)29-22)11-30(26)12-21(25)23-10-16-5-8-19-20(9-16)28-13-27-19/h3-9H,10-13H2,1-2H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide has a molecular weight of 426.49 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide is sourced from PubChem (CID 20860441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).