[4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone

C23H22Cl3N3O3 — CID 19443475

IUPAC[4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1onc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c1COc1ccccc1Cl
InChIInChI=1S/C23H22Cl3N3O3/c1-15-17(14-31-21-8-3-2-5-20(21)26)22(27-32-15)23(30)29-11-9-28(10-12-29)13-16-18(24)6-4-7-19(16)25/h2-8H,9-14H2,1H3
InChIKeyCHLCHNTVMXYMAY-UHFFFAOYSA-N
MW494.81 g/mol
LogP5.48
Rot. Bonds6

About [4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone

[4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19443475) has the molecular formula C23H22Cl3N3O3 and a molecular weight of 494.81 g/mol. Its IUPAC name is [4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19443475
Molecular FormulaC23H22Cl3N3O3
Molecular Weight494.81 g/mol
Exact Mass493.07
IUPAC Name[4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1onc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c1COc1ccccc1Cl
InChIInChI=1S/C23H22Cl3N3O3/c1-15-17(14-31-21-8-3-2-5-20(21)26)22(27-32-15)23(30)29-11-9-28(10-12-29)13-16-18(24)6-4-7-19(16)25/h2-8H,9-14H2,1H3
InChIKeyCHLCHNTVMXYMAY-UHFFFAOYSA-N
XLogP5.48
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.81
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19490286
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492661
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxyphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19442859
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19444381
[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19490270
(4-benzylpiperazin-1-yl)-[4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19483844
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19488081
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 19443140
[4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19490559
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19444815
4-[(2-chlorophenoxy)methyl]-5-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19443427
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492644

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 19443475) is [4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is Cc1onc(C(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c1COc1ccccc1Cl.
What is the InChIKey of [4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is CHLCHNTVMXYMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N3O3/c1-15-17(14-31-21-8-3-2-5-20(21)26)22(27-32-15)23(30)29-11-9-28(10-12-29)13-16-18(24)6-4-7-19(16)25/h2-8H,9-14H2,1H3.
What are the key properties of [4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?
[4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 494.81 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19443475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).