[2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone

C24H26ClFN4O2 — CID 42831470

IUPAC[2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2coc(CN(Cc3ccc(F)cc3)Cc3ccccc3Cl)n2)CC1
InChIInChI=1S/C24H26ClFN4O2/c1-28-10-12-30(13-11-28)24(31)22-17-32-23(27-22)16-29(14-18-6-8-20(26)9-7-18)15-19-4-2-3-5-21(19)25/h2-9,17H,10-16H2,1H3
InChIKeyPZPZVXXPMGPFST-UHFFFAOYSA-N
MW456.95 g/mol
LogP4.06
Rot. Bonds7

About [2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone

[2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 42831470) has the molecular formula C24H26ClFN4O2 and a molecular weight of 456.95 g/mol. Its IUPAC name is [2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID42831470
Molecular FormulaC24H26ClFN4O2
Molecular Weight456.95 g/mol
Exact Mass456.17
IUPAC Name[2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2coc(CN(Cc3ccc(F)cc3)Cc3ccccc3Cl)n2)CC1
InChIInChI=1S/C24H26ClFN4O2/c1-28-10-12-30(13-11-28)24(31)22-17-32-23(27-22)16-29(14-18-6-8-20(26)9-7-18)15-19-4-2-3-5-21(19)25/h2-9,17H,10-16H2,1H3
InChIKeyPZPZVXXPMGPFST-UHFFFAOYSA-N
XLogP4.06
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42833146
[2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 46000417
[2-[[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42829416
1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42833106
1-[4-[2-[[(2-chlorophenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42833486
[2-[[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42833103
ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93156760
[2-[[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42832134
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42832206
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42832209
2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 46000176
2-[[(2,3-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42833142

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 42831470) is [2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2coc(CN(Cc3ccc(F)cc3)Cc3ccccc3Cl)n2)CC1.
What is the InChIKey of [2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PZPZVXXPMGPFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2/c1-28-10-12-30(13-11-28)24(31)22-17-32-23(27-22)16-29(14-18-6-8-20(26)9-7-18)15-19-4-2-3-5-21(19)25/h2-9,17H,10-16H2,1H3.
What are the key properties of [2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
[2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 456.95 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 42831470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).