ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate

C23H29FN4O4 — CID 42850765

IUPACethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2coc(CN3CCN(c4ccccc4F)CC3)n2)CC1
InChIInChI=1S/C23H29FN4O4/c1-2-31-23(30)17-7-9-28(10-8-17)22(29)19-16-32-21(25-19)15-26-11-13-27(14-12-26)20-6-4-3-5-18(20)24/h3-6,16-17H,2,7-15H2,1H3
InChIKeyOSINHYOHMKUEJW-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.55
Rot. Bonds6

About ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 42850765) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
PubChem CID42850765
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Nameethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2coc(CN3CCN(c4ccccc4F)CC3)n2)CC1
InChIInChI=1S/C23H29FN4O4/c1-2-31-23(30)17-7-9-28(10-8-17)22(29)19-16-32-21(25-19)15-26-11-13-27(14-12-26)20-6-4-3-5-18(20)24/h3-6,16-17H,2,7-15H2,1H3
InChIKeyOSINHYOHMKUEJW-UHFFFAOYSA-N
XLogP2.55
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 25454862
ethyl 1-[2-(methylaminomethyl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 3863538
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-methyl-N-[(3S)-oxolan-3-yl]-1,3-oxazole-4-carboxamide
CID 42196030
ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 4658038
[2-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46051863
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-(1-methoxybutan-2-yl)-1,3-oxazole-4-carboxamide
CID 45248042
ethyl 1-[2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 45247251
(2-amino-1,3-oxazol-4-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 110854582
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-(2-fluorophenyl)piperazin-1-yl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
CID 25289332

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate (CID 42850765) is ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2coc(CN3CCN(c4ccccc4F)CC3)n2)CC1.
What is the InChIKey of ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is OSINHYOHMKUEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-2-31-23(30)17-7-9-28(10-8-17)22(29)19-16-32-21(25-19)15-26-11-13-27(14-12-26)20-6-4-3-5-18(20)24/h3-6,16-17H,2,7-15H2,1H3.
What are the key properties of ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42850765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).