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

C23H24N2O7S — CID 92505785

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCOc1ccc(-c2nc(C[S@](=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1OC
InChIInChI=1S/C23H24N2O7S/c1-14-17(25-23(32-14)16-5-7-18(28-2)20(9-16)29-3)11-33(27)12-22(26)24-10-15-4-6-19-21(8-15)31-13-30-19/h4-9H,10-13H2,1-3H3,(H,24,26)/t33-/m0/s1
InChIKeyNWCUWQNWIBOHNR-XIFFEERXSA-N
MW472.52 g/mol
LogP2.96
Rot. Bonds9

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide (PubChem CID 92505785) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
PubChem CID92505785
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCOc1ccc(-c2nc(C[S@](=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1OC
InChIInChI=1S/C23H24N2O7S/c1-14-17(25-23(32-14)16-5-7-18(28-2)20(9-16)29-3)11-33(27)12-22(26)24-10-15-4-6-19-21(8-15)31-13-30-19/h4-9H,10-13H2,1-3H3,(H,24,26)/t33-/m0/s1
InChIKeyNWCUWQNWIBOHNR-XIFFEERXSA-N
XLogP2.96
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92504115
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110410385
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-ethoxypropyl)acetamide
CID 20860569
2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 92662715
N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5309194
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92697037
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide
CID 20860581
N-cyclohexyl-2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 20860574
N-(3-cyclohexylsulfanylpropyl)-2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92662725
2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]acetamide
CID 93159903
2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
CID 92505759
N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92662681

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide (CID 92505785) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide is COc1ccc(-c2nc(C[S@](=O)CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The InChIKey is NWCUWQNWIBOHNR-XIFFEERXSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-14-17(25-23(32-14)16-5-7-18(28-2)20(9-16)29-3)11-33(27)12-22(26)24-10-15-4-6-19-21(8-15)31-13-30-19/h4-9H,10-13H2,1-3H3,(H,24,26)/t33-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide has a molecular weight of 472.52 g/mol, XLogP of 2.96, 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-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide is sourced from PubChem (CID 92505785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).