N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide

C24H27N5O4 — CID 45169764

IUPACN-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCOc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(C)Cc1ccc2nonc2c1
InChIInChI=1S/C24H27N5O4/c1-28(16-17-9-10-19-20(14-17)27-33-26-19)23(30)15-21-24(31)25-11-13-29(21)12-5-7-18-6-3-4-8-22(18)32-2/h3-10,14,21H,11-13,15-16H2,1-2H3,(H,25,31)/b7-5+
InChIKeyBFRHHUXHPRIZMM-FNORWQNLSA-N
MW449.51 g/mol
LogP2.09
Rot. Bonds8

About N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide

N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide (PubChem CID 45169764) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide
PubChem CID45169764
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCOc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(C)Cc1ccc2nonc2c1
InChIInChI=1S/C24H27N5O4/c1-28(16-17-9-10-19-20(14-17)27-33-26-19)23(30)15-21-24(31)25-11-13-29(21)12-5-7-18-6-3-4-8-22(18)32-2/h3-10,14,21H,11-13,15-16H2,1-2H3,(H,25,31)/b7-5+
InChIKeyBFRHHUXHPRIZMM-FNORWQNLSA-N
XLogP2.09
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzo[c][1,2,5]oxadiazole-5-carboxamide
CID 11618408
N-[4-[3-(2-Methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589129
N-[4-[4-(4-Methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589176
1-(Benzo[c][1,2,5]oxadiazol-5-ylmethyl)-6-(2,6-dimethoxyphenyl)piperidin-2-one
CID 69083827
N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide
CID 24817230
2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
CID 24817632
4-(2,1,3-Benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 56909611
N-[(2-methoxyphenyl)methyl]-2-[4-[5-(trifluoromethyl)benzotriazol-1-yl]piperidin-1-yl]acetamide
CID 1469674
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one
CID 69757465
3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3a,7a-dihydro-1H-indazole-5-carboxamide
CID 70653076
(E)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one
CID 87982666
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one
CID 91482748

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide (CID 45169764) is N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide is COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N(C)Cc1ccc2nonc2c1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The InChIKey is BFRHHUXHPRIZMM-FNORWQNLSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-28(16-17-9-10-19-20(14-17)27-33-26-19)23(30)15-21-24(31)25-11-13-29(21)12-5-7-18-6-3-4-8-22(18)32-2/h3-10,14,21H,11-13,15-16H2,1-2H3,(H,25,31)/b7-5+.
What are the key properties of N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide has a molecular weight of 449.51 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide is sourced from PubChem (CID 45169764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).