N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide

C20H18N4O6S — CID 4152358

IUPACN-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C20H18N4O6S/c1-27-14-5-2-12(3-6-14)19(26)21-9-18-23-24-20(30-18)31-10-17(25)22-13-4-7-15-16(8-13)29-11-28-15/h2-8H,9-11H2,1H3,(H,21,26)(H,22,25)
InChIKeyNHTJSRPZNCJULN-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.47
Rot. Bonds8

About N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide

N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide (PubChem CID 4152358) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
PubChem CID4152358
Molecular FormulaC20H18N4O6S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC NameN-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C20H18N4O6S/c1-27-14-5-2-12(3-6-14)19(26)21-9-18-23-24-20(30-18)31-10-17(25)22-13-4-7-15-16(8-13)29-11-28-15/h2-8H,9-11H2,1H3,(H,21,26)(H,22,25)
InChIKeyNHTJSRPZNCJULN-UHFFFAOYSA-N
XLogP2.47
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.47
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-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide (CID 4152358) is N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
The InChIKey is NHTJSRPZNCJULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S/c1-27-14-5-2-12(3-6-14)19(26)21-9-18-23-24-20(30-18)31-10-17(25)22-13-4-7-15-16(8-13)29-11-28-15/h2-8H,9-11H2,1H3,(H,21,26)(H,22,25).
What are the key properties of N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide has a molecular weight of 442.45 g/mol, XLogP of 2.47, 8 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-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 4152358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).