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

C22H27FN6O2 — CID 42094750

IUPAC2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCc1cnn(C)c1)C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C22H27FN6O2/c1-26(8-7-17-13-24-27(2)14-17)22(30)19-16-31-21(25-19)15-28-9-11-29(12-10-28)20-6-4-3-5-18(20)23/h3-6,13-14,16H,7-12,15H2,1-2H3
InChIKeyIMLWRYZGPKYDFQ-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.18
Rot. Bonds7

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

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 42094750) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID42094750
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
SMILESCN(CCc1cnn(C)c1)C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C22H27FN6O2/c1-26(8-7-17-13-24-27(2)14-17)22(30)19-16-31-21(25-19)15-28-9-11-29(12-10-28)20-6-4-3-5-18(20)23/h3-6,13-14,16H,7-12,15H2,1-2H3
InChIKeyIMLWRYZGPKYDFQ-UHFFFAOYSA-N
XLogP2.18
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide (CID 42094750) is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide is CN(CCc1cnn(C)c1)C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is IMLWRYZGPKYDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-26(8-7-17-13-24-27(2)14-17)22(30)19-16-31-21(25-19)15-28-9-11-29(12-10-28)20-6-4-3-5-18(20)23/h3-6,13-14,16H,7-12,15H2,1-2H3.
What are the key properties of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide?
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42094750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).