2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide

C22H22ClFN4O2 — CID 42858835

IUPAC2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1coc(CN2CCN(c3ccccc3Cl)CC2)n1
InChIInChI=1S/C22H22ClFN4O2/c23-18-6-1-2-7-20(18)28-10-8-27(9-11-28)14-21-26-19(15-30-21)22(29)25-13-16-4-3-5-17(24)12-16/h1-7,12,15H,8-11,13-14H2,(H,25,29)
InChIKeyNHHYNYGPHQPFGZ-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.72
Rot. Bonds6

About 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide

2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42858835) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID42858835
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1coc(CN2CCN(c3ccccc3Cl)CC2)n1
InChIInChI=1S/C22H22ClFN4O2/c23-18-6-1-2-7-20(18)28-10-8-27(9-11-28)14-21-26-19(15-30-21)22(29)25-13-16-4-3-5-17(24)12-16/h1-7,12,15H,8-11,13-14H2,(H,25,29)
InChIKeyNHHYNYGPHQPFGZ-UHFFFAOYSA-N
XLogP3.72
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051636
N-benzyl-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46043476
N-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42850775
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42858807
N-[(4-fluorophenyl)methyl]-2-[[4-[(2S)-2-hydroxy-3-phenylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986347
2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 92986536
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 25281930
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-(2-pyrazol-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 25276442
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42858798
2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-1,3-oxazole-4-carboxamide
CID 42856210
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 42850944
N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051294

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide (CID 42858835) is 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide is O=C(NCc1cccc(F)c1)c1coc(CN2CCN(c3ccccc3Cl)CC2)n1.
What is the InChIKey of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is NHHYNYGPHQPFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c23-18-6-1-2-7-20(18)28-10-8-27(9-11-28)14-21-26-19(15-30-21)22(29)25-13-16-4-3-5-17(24)12-16/h1-7,12,15H,8-11,13-14H2,(H,25,29).
What are the key properties of 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide?
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42858835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).