N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide

C21H19ClN4O6S — CID 3241994

IUPACN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C21H19ClN4O6S/c22-14-2-4-15(5-3-14)29-10-18(27)24-9-20-25-26-21(32-20)33-11-19(28)23-8-13-1-6-16-17(7-13)31-12-30-16/h1-7H,8-12H2,(H,23,28)(H,24,27)
InChIKeyFOLRRKTZASFHGL-UHFFFAOYSA-N
MW490.93 g/mol
LogP2.56
Rot. Bonds10

About N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide

N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 3241994) has the molecular formula C21H19ClN4O6S and a molecular weight of 490.93 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide
PubChem CID3241994
Molecular FormulaC21H19ClN4O6S
Molecular Weight490.93 g/mol
Exact Mass490.07
IUPAC NameN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C21H19ClN4O6S/c22-14-2-4-15(5-3-14)29-10-18(27)24-9-20-25-26-21(32-20)33-11-19(28)23-8-13-1-6-16-17(7-13)31-12-30-16/h1-7H,8-12H2,(H,23,28)(H,24,27)
InChIKeyFOLRRKTZASFHGL-UHFFFAOYSA-N
XLogP2.56
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.93
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide (CID 3241994) is N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1)NCc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)o1.
What is the InChIKey of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is FOLRRKTZASFHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O6S/c22-14-2-4-15(5-3-14)29-10-18(27)24-9-20-25-26-21(32-20)33-11-19(28)23-8-13-1-6-16-17(7-13)31-12-30-16/h1-7H,8-12H2,(H,23,28)(H,24,27).
What are the key properties of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide?
N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 490.93 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 3241994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).