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

C21H27FN4O3 — CID 56719764

IUPAC2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide
SMILESCN(CC1(C)COC1)C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C21H27FN4O3/c1-21(14-28-15-21)13-24(2)20(27)17-12-29-19(23-17)11-25-7-9-26(10-8-25)18-6-4-3-5-16(18)22/h3-6,12H,7-11,13-15H2,1-2H3
InChIKeyMTKALHDDVLPQRQ-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.24
Rot. Bonds6

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

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 56719764) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID56719764
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide
SMILESCN(CC1(C)COC1)C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C21H27FN4O3/c1-21(14-28-15-21)13-24(2)20(27)17-12-29-19(23-17)11-25-7-9-26(10-8-25)18-6-4-3-5-16(18)22/h3-6,12H,7-11,13-15H2,1-2H3
InChIKeyMTKALHDDVLPQRQ-UHFFFAOYSA-N
XLogP2.24
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide (CID 56719764) is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide is CN(CC1(C)COC1)C(=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is MTKALHDDVLPQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-21(14-28-15-21)13-24(2)20(27)17-12-29-19(23-17)11-25-7-9-26(10-8-25)18-6-4-3-5-16(18)22/h3-6,12H,7-11,13-15H2,1-2H3.
What are the key properties of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide?
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 56719764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).