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

C21H19FN2O5S — CID 5308854

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19FN2O5S/c1-13-17(24-21(29-13)15-4-2-3-5-16(15)22)10-30(26)11-20(25)23-9-14-6-7-18-19(8-14)28-12-27-18/h2-8H,9-12H2,1H3,(H,23,25)
InChIKeyXHYFSGABAWEPAH-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.08
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide (PubChem CID 5308854) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
PubChem CID5308854
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
SMILESCc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19FN2O5S/c1-13-17(24-21(29-13)15-4-2-3-5-16(15)22)10-30(26)11-20(25)23-9-14-6-7-18-19(8-14)28-12-27-18/h2-8H,9-12H2,1H3,(H,23,25)
InChIKeyXHYFSGABAWEPAH-UHFFFAOYSA-N
XLogP3.08
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}acetamide
CID 5307118
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
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-4-oxazolyl]methylsulfinyl]-N-[3-(1-pyrrolidinyl)propyl]acetamide
CID 3241626
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3244986

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide (CID 5308854) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide is Cc1oc(-c2ccccc2F)nc1CS(=O)CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
The InChIKey is XHYFSGABAWEPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c1-13-17(24-21(29-13)15-4-2-3-5-16(15)22)10-30(26)11-20(25)23-9-14-6-7-18-19(8-14)28-12-27-18/h2-8H,9-12H2,1H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide has a molecular weight of 430.46 g/mol, XLogP of 3.08, 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-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide is sourced from PubChem (CID 5308854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).