2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide

C20H21N5O4 — CID 17148939

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cccc2nonc12
InChIInChI=1S/C20H21N5O4/c26-19(21-15-2-1-3-16-20(15)23-29-22-16)12-25-8-6-24(7-9-25)11-14-4-5-17-18(10-14)28-13-27-17/h1-5,10H,6-9,11-13H2,(H,21,26)
InChIKeyFEZLJOZQJOMXCB-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.71
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide (PubChem CID 17148939) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide
PubChem CID17148939
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cccc2nonc12
InChIInChI=1S/C20H21N5O4/c26-19(21-15-2-1-3-16-20(15)23-29-22-16)12-25-8-6-24(7-9-25)11-14-4-5-17-18(10-14)28-13-27-17/h1-5,10H,6-9,11-13H2,(H,21,26)
InChIKeyFEZLJOZQJOMXCB-UHFFFAOYSA-N
XLogP1.71
TPSA92.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide (CID 17148939) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide is O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cccc2nonc12.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide?
The InChIKey is FEZLJOZQJOMXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-19(21-15-2-1-3-16-20(15)23-29-22-16)12-25-8-6-24(7-9-25)11-14-4-5-17-18(10-14)28-13-27-17/h1-5,10H,6-9,11-13H2,(H,21,26).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide has a molecular weight of 395.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,1,3-benzoxadiazol-4-yl)acetamide is sourced from PubChem (CID 17148939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).