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

C23H24N2O6S — CID 5307510

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1OC
InChIInChI=1S/C23H24N2O6S/c1-14-17(25-23(31-14)16-5-7-18(27-2)20(9-16)28-3)11-32-12-22(26)24-10-15-4-6-19-21(8-15)30-13-29-19/h4-9H,10-13H2,1-3H3,(H,24,26)
InChIKeyRTQDVQCSBMUASI-UHFFFAOYSA-N
MW456.52 g/mol
LogP3.95
Rot. Bonds9

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 5307510) has the molecular formula C23H24N2O6S and a molecular weight of 456.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID5307510
Molecular FormulaC23H24N2O6S
Molecular Weight456.52 g/mol
Exact Mass456.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1OC
InChIInChI=1S/C23H24N2O6S/c1-14-17(25-23(31-14)16-5-7-18(27-2)20(9-16)28-3)11-32-12-22(26)24-10-15-4-6-19-21(8-15)30-13-29-19/h4-9H,10-13H2,1-3H3,(H,24,26)
InChIKeyRTQDVQCSBMUASI-UHFFFAOYSA-N
XLogP3.95
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 5307510) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is COc1ccc(-c2nc(CSCC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is RTQDVQCSBMUASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S/c1-14-17(25-23(31-14)16-5-7-18(27-2)20(9-16)28-3)11-32-12-22(26)24-10-15-4-6-19-21(8-15)30-13-29-19/h4-9H,10-13H2,1-3H3,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 456.52 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 5307510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).