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

C21H26FN5O3 — CID 25289332

IUPAC2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(N[C@H]1CCCCNC1=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C21H26FN5O3/c22-15-5-1-2-7-18(15)27-11-9-26(10-12-27)13-19-24-17(14-30-19)21(29)25-16-6-3-4-8-23-20(16)28/h1-2,5,7,14,16H,3-4,6,8-13H2,(H,23,28)(H,25,29)/t16-/m0/s1
InChIKeyUYQPGRKOEQPDRX-INIZCTEOSA-N
MW415.47 g/mol
LogP1.53
Rot. Bonds5

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

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide (PubChem CID 25289332) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
PubChem CID25289332
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
SMILESO=C(N[C@H]1CCCCNC1=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C21H26FN5O3/c22-15-5-1-2-7-18(15)27-11-9-26(10-12-27)13-19-24-17(14-30-19)21(29)25-16-6-3-4-8-23-20(16)28/h1-2,5,7,14,16H,3-4,6,8-13H2,(H,23,28)(H,25,29)/t16-/m0/s1
InChIKeyUYQPGRKOEQPDRX-INIZCTEOSA-N
XLogP1.53
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42850775
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-(2-pyrazol-1-ylethyl)-1,3-oxazole-4-carboxamide
CID 25276442
2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
CID 42216036
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 25281930
N-cyclohexyl-2-[[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051687
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-(1-methoxybutan-2-yl)-1,3-oxazole-4-carboxamide
CID 45248042
ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42850765
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3S)-oxolan-3-yl]-1,3-oxazole-4-carboxamide
CID 42196030
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3-methyloxetan-3-yl)methyl]-1,3-oxazole-4-carboxamide
CID 56719764
2-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3S)-2-oxopiperidin-3-yl]-1,3-oxazole-4-carboxamide
CID 95202945
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 45211746
N-cyclopentyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 29028952

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide (CID 25289332) is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide is O=C(N[C@H]1CCCCNC1=O)c1coc(CN2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is UYQPGRKOEQPDRX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26FN5O3/c22-15-5-1-2-7-18(15)27-11-9-26(10-12-27)13-19-24-17(14-30-19)21(29)25-16-6-3-4-8-23-20(16)28/h1-2,5,7,14,16H,3-4,6,8-13H2,(H,23,28)(H,25,29)/t16-/m0/s1.
What are the key properties of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide?
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 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-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 25289332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).