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

C25H28ClFN4O3 — CID 46051837

IUPAC2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1coc(CN2CCN(Cc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C25H28ClFN4O3/c1-33-23-5-3-2-4-19(23)8-9-28-25(32)22-17-34-24(29-22)16-31-12-10-30(11-13-31)15-18-6-7-21(27)20(26)14-18/h2-7,14,17H,8-13,15-16H2,1H3,(H,28,32)
InChIKeySJODXIHMEIOVAA-UHFFFAOYSA-N
MW486.98 g/mol
LogP3.77
Rot. Bonds9

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

2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 46051837) has the molecular formula C25H28ClFN4O3 and a molecular weight of 486.98 g/mol. Its IUPAC name is 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID46051837
Molecular FormulaC25H28ClFN4O3
Molecular Weight486.98 g/mol
Exact Mass486.18
IUPAC Name2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1coc(CN2CCN(Cc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C25H28ClFN4O3/c1-33-23-5-3-2-4-19(23)8-9-28-25(32)22-17-34-24(29-22)16-31-12-10-30(11-13-31)15-18-6-7-21(27)20(26)14-18/h2-7,14,17H,8-13,15-16H2,1H3,(H,28,32)
InChIKeySJODXIHMEIOVAA-UHFFFAOYSA-N
XLogP3.77
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 46051831
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46051611
2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 92986554
2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 29088068
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide
CID 42856485
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 42850946
N-benzyl-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46043476
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 25281930
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxy-3-methylbutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986472
2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-1,3-oxazole-4-carboxamide
CID 42856210
2-[[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]methyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 46043300
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986478

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide (CID 46051837) is 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide is COc1ccccc1CCNC(=O)c1coc(CN2CCN(Cc3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is SJODXIHMEIOVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3/c1-33-23-5-3-2-4-19(23)8-9-28-25(32)22-17-34-24(29-22)16-31-12-10-30(11-13-31)15-18-6-7-21(27)20(26)14-18/h2-7,14,17H,8-13,15-16H2,1H3,(H,28,32).
What are the key properties of 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide?
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 486.98 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46051837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).