2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone

C22H32N4O3 — CID 154571521

IUPAC2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone
SMILESCOc1ccc2oc(N3CCCC(CC(=O)N4CCN(C)C(C)(C)C4)C3)nc2c1
InChIInChI=1S/C22H32N4O3/c1-22(2)15-26(11-10-24(22)3)20(27)12-16-6-5-9-25(14-16)21-23-18-13-17(28-4)7-8-19(18)29-21/h7-8,13,16H,5-6,9-12,14-15H2,1-4H3
InChIKeyOLACFUXIMIDDTK-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.00
Rot. Bonds4

About 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone

2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone (PubChem CID 154571521) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone
PubChem CID154571521
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone
SMILESCOc1ccc2oc(N3CCCC(CC(=O)N4CCN(C)C(C)(C)C4)C3)nc2c1
InChIInChI=1S/C22H32N4O3/c1-22(2)15-26(11-10-24(22)3)20(27)12-16-6-5-9-25(14-16)21-23-18-13-17(28-4)7-8-19(18)29-21/h7-8,13,16H,5-6,9-12,14-15H2,1-4H3
InChIKeyOLACFUXIMIDDTK-UHFFFAOYSA-N
XLogP3.00
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 154822976
N-(1-cyclopentylcyclopropyl)-2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]acetamide
CID 154818013
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]acetamide
CID 154567874
N-[[1-(hydroxymethyl)cyclobutyl]methyl]-2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-methylacetamide
CID 154571480
ethyl 3-[[2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate
CID 155505002
N-(3-hydroxy-3-methylbutyl)-2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]acetamide
CID 154820589
N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]acetamide
CID 154820253
2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 154819564
2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]acetamide
CID 154570710
2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 154569342
N-[(3-cyanophenyl)methyl]-2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]acetamide
CID 154821408
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 154565362

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone (CID 154571521) is 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone is COc1ccc2oc(N3CCCC(CC(=O)N4CCN(C)C(C)(C)C4)C3)nc2c1.
What is the InChIKey of 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The InChIKey is OLACFUXIMIDDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-22(2)15-26(11-10-24(22)3)20(27)12-16-6-5-9-25(14-16)21-23-18-13-17(28-4)7-8-19(18)29-21/h7-8,13,16H,5-6,9-12,14-15H2,1-4H3.
What are the key properties of 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone?
2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone has a molecular weight of 400.52 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methoxy-1,3-benzoxazol-2-yl)piperidin-3-yl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 154571521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).