2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

C21H32N4O5+2 — CID 8994408

IUPAC2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)C[NH+]2CC[NH+](Cc3cc(C)on3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H30N4O5/c1-15-9-17(23-30-15)13-24-5-7-25(8-6-24)14-20(26)22-12-16-10-18(27-2)21(29-4)19(11-16)28-3/h9-11H,5-8,12-14H2,1-4H3,(H,22,26)/p+2
InChIKeyDKAYSLXFSASDPE-UHFFFAOYSA-P
MW420.51 g/mol
LogP-1.39
Rot. Bonds9

About 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (PubChem CID 8994408) has the molecular formula C21H32N4O5+2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
PubChem CID8994408
Molecular FormulaC21H32N4O5+2
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
SMILESCOc1cc(CNC(=O)C[NH+]2CC[NH+](Cc3cc(C)on3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H30N4O5/c1-15-9-17(23-30-15)13-24-5-7-25(8-6-24)14-20(26)22-12-16-10-18(27-2)21(29-4)19(11-16)28-3/h9-11H,5-8,12-14H2,1-4H3,(H,22,26)/p+2
InChIKeyDKAYSLXFSASDPE-UHFFFAOYSA-P
XLogP-1.39
TPSA91.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(azocan-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8680151
N-[(2-fluorophenyl)methyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994410
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8994010
3,4,5-trimethoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 47728397
N-(1-adamantylmethyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994308
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-phenylacetamide
CID 8993872
N-(2-ethoxyphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993957
2-(3-oxopiperazin-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8549361
N-(4-tert-butylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8993924
N-dibenzofuran-2-yl-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994075
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9436247
2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8619465

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide (CID 8994408) is 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is COc1cc(CNC(=O)C[NH+]2CC[NH+](Cc3cc(C)on3)CC2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
The InChIKey is DKAYSLXFSASDPE-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H30N4O5/c1-15-9-17(23-30-15)13-24-5-7-25(8-6-24)14-20(26)22-12-16-10-18(27-2)21(29-4)19(11-16)28-3/h9-11H,5-8,12-14H2,1-4H3,(H,22,26)/p+2.
What are the key properties of 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide?
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide has a molecular weight of 420.51 g/mol, XLogP of -1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 8994408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).