2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C26H35ClN4O4 — CID 110078070

IUPAC2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCc1noc(C)c1C(=O)N1CCCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C26H35ClN4O4/c1-4-22-24(19(2)35-28-22)25(33)31-10-6-9-26(17-31,18-34-21-8-5-7-20(27)15-21)16-23(32)30-13-11-29(3)12-14-30/h5,7-8,15H,4,6,9-14,16-18H2,1-3H3
InChIKeyQRTGPJKHOBIHDJ-UHFFFAOYSA-N
MW503.04 g/mol
LogP3.66
Rot. Bonds7

About 2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110078070) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is 2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110078070
Molecular FormulaC26H35ClN4O4
Molecular Weight503.04 g/mol
Exact Mass502.23
IUPAC Name2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCc1noc(C)c1C(=O)N1CCCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C26H35ClN4O4/c1-4-22-24(19(2)35-28-22)25(33)31-10-6-9-26(17-31,18-34-21-8-5-7-20(27)15-21)16-23(32)30-13-11-29(3)12-14-30/h5,7-8,15H,4,6,9-14,16-18H2,1-3H3
InChIKeyQRTGPJKHOBIHDJ-UHFFFAOYSA-N
XLogP3.66
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.04
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124981066
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124986359
2-[3-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078064
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124989837
2-[3-[(4-chlorophenoxy)methyl]-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081008
2-[3-[(3-chlorophenoxy)methyl]-1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078054
1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 124974163
N-[2-[3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110078047
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079016
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 125012189
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124959548
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078169

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110078070) is 2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CCc1noc(C)c1C(=O)N1CCCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)C1.
What is the InChIKey of 2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is QRTGPJKHOBIHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O4/c1-4-22-24(19(2)35-28-22)25(33)31-10-6-9-26(17-31,18-34-21-8-5-7-20(27)15-21)16-23(32)30-13-11-29(3)12-14-30/h5,7-8,15H,4,6,9-14,16-18H2,1-3H3.
What are the key properties of 2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 503.04 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110078070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).