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

C22H22N2O4S — CID 20860145

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCc1ccccc1-c1nc(CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C22H22N2O4S/c1-14-5-3-4-6-17(14)22-24-18(15(2)28-22)11-29-12-21(25)23-10-16-7-8-19-20(9-16)27-13-26-19/h3-9H,10-13H2,1-2H3,(H,23,25)
InChIKeyYPIUMRSPTIUJOZ-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.24
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 20860145) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID20860145
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCc1ccccc1-c1nc(CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)o1
InChIInChI=1S/C22H22N2O4S/c1-14-5-3-4-6-17(14)22-24-18(15(2)28-22)11-29-12-21(25)23-10-16-7-8-19-20(9-16)27-13-26-19/h3-9H,10-13H2,1-2H3,(H,23,25)
InChIKeyYPIUMRSPTIUJOZ-UHFFFAOYSA-N
XLogP4.24
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
CID 5308681
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
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CID 7647392
N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 20860145) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is Cc1ccccc1-c1nc(CSCC(=O)NCc2ccc3c(c2)OCO3)c(C)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is YPIUMRSPTIUJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-5-3-4-6-17(14)22-24-18(15(2)28-22)11-29-12-21(25)23-10-16-7-8-19-20(9-16)27-13-26-19/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-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 410.50 g/mol, XLogP of 4.24, 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-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 20860145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).