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

C26H35ClN4O4 — CID 124986359

IUPAC2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCCc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)no1
InChIInChI=1S/C26H35ClN4O4/c1-3-6-22-16-23(28-35-22)25(33)31-10-5-9-26(18-31,19-34-21-8-4-7-20(27)15-21)17-24(32)30-13-11-29(2)12-14-30/h4,7-8,15-16H,3,5-6,9-14,17-19H2,1-2H3/t26-/m1/s1
InChIKeyNYCAWVZODMWBFO-AREMUKBSSA-N
MW503.04 g/mol
LogP3.75
Rot. Bonds8

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

2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 124986359) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID124986359
Molecular FormulaC26H35ClN4O4
Molecular Weight503.04 g/mol
Exact Mass502.23
IUPAC Name2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCCCc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)no1
InChIInChI=1S/C26H35ClN4O4/c1-3-6-22-16-23(28-35-22)25(33)31-10-5-9-26(18-31,19-34-21-8-4-7-20(27)15-21)17-24(32)30-13-11-29(2)12-14-30/h4,7-8,15-16H,3,5-6,9-14,17-19H2,1-2H3/t26-/m1/s1
InChIKeyNYCAWVZODMWBFO-AREMUKBSSA-N
XLogP3.75
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.04
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[3-[(3-chlorophenoxy)methyl]-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078064
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-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124989837
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124981066
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 125025371
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-piperidin-1-ylethanone
CID 110079016
2-[(3R)-1-(3-chlorobenzoyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124980872

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 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) is 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CCCc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCN(C)CC3)C2)no1.
What is the InChIKey of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NYCAWVZODMWBFO-AREMUKBSSA-N. The full InChI is InChI=1S/C26H35ClN4O4/c1-3-6-22-16-23(28-35-22)25(33)31-10-5-9-26(18-31,19-34-21-8-4-7-20(27)15-21)17-24(32)30-13-11-29(2)12-14-30/h4,7-8,15-16H,3,5-6,9-14,17-19H2,1-2H3/t26-/m1/s1.
What are the key properties of 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 503.04 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 124986359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).