3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide

C20H18N4O4S — CID 50810741

IUPAC3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCc1nc(CSc2nc3ccccc3o2)no1
InChIInChI=1S/C20H18N4O4S/c1-26-15-8-4-2-6-13(15)21-18(25)10-11-19-23-17(24-28-19)12-29-20-22-14-7-3-5-9-16(14)27-20/h2-9H,10-12H2,1H3,(H,21,25)
InChIKeyGAZLEGXPRNCSDB-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.08
Rot. Bonds8

About 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide

3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 50810741) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide
PubChem CID50810741
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCc1nc(CSc2nc3ccccc3o2)no1
InChIInChI=1S/C20H18N4O4S/c1-26-15-8-4-2-6-13(15)21-18(25)10-11-19-23-17(24-28-19)12-29-20-22-14-7-3-5-9-16(14)27-20/h2-9H,10-12H2,1H3,(H,21,25)
InChIKeyGAZLEGXPRNCSDB-UHFFFAOYSA-N
XLogP4.08
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide (CID 50810741) is 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCc1nc(CSc2nc3ccccc3o2)no1.
What is the InChIKey of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is GAZLEGXPRNCSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-26-15-8-4-2-6-13(15)21-18(25)10-11-19-23-17(24-28-19)12-29-20-22-14-7-3-5-9-16(14)27-20/h2-9H,10-12H2,1H3,(H,21,25).
What are the key properties of 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide?
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 410.46 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 50810741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).