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

C26H35ClN4O4 — CID 110080130

IUPAC2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(C)c1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)on1
InChIInChI=1S/C26H35ClN4O4/c1-19(2)22-16-23(35-28-22)25(33)31-10-8-26(9-11-31,18-34-21-6-4-20(27)5-7-21)17-24(32)30-14-12-29(3)13-15-30/h4-7,16,19H,8-15,17-18H2,1-3H3
InChIKeyRMNDDJQQHKHFDF-UHFFFAOYSA-N
MW503.04 g/mol
LogP3.92
Rot. Bonds7

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

2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110080130) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110080130
Molecular FormulaC26H35ClN4O4
Molecular Weight503.04 g/mol
Exact Mass502.23
IUPAC Name2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(C)c1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)on1
InChIInChI=1S/C26H35ClN4O4/c1-19(2)22-16-23(35-28-22)25(33)31-10-8-26(9-11-31,18-34-21-6-4-20(27)5-7-21)17-24(32)30-14-12-29(3)13-15-30/h4-7,16,19H,8-15,17-18H2,1-3H3
InChIKeyRMNDDJQQHKHFDF-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(4-chlorophenoxy)methyl]-1-(4-fluorobenzoyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080101
2-[4-[(4-chlorophenoxy)methyl]-1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]acetamide
CID 110080035
2-[4-[(4-chlorophenoxy)methyl]-1-[2-(3-fluorophenoxy)acetyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080097
2-[1-(2,6-dichlorobenzoyl)-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990459
2-[4-[(4-chlorophenoxy)methyl]-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080408
2-[3-[(3-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-3-yl]acetamide
CID 110164885
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080830
2-[4-[(3-chlorophenoxy)methyl]-1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110079815
2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080615
2-[1-(3-chlorobenzoyl)-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080610
1-[4-[(4-chlorophenoxy)methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 110080420
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 125014906

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110080130) is 2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is CC(C)c1cc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)on1.
What is the InChIKey of 2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is RMNDDJQQHKHFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4O4/c1-19(2)22-16-23(35-28-22)25(33)31-10-8-26(9-11-31,18-34-21-6-4-20(27)5-7-21)17-24(32)30-14-12-29(3)13-15-30/h4-7,16,19H,8-15,17-18H2,1-3H3.
What are the key properties of 2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 503.04 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenoxy)methyl]-1-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110080130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).