N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

C22H29FN4O3 — CID 46051293

IUPACN-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESC=CCCC(O)CN1CCN(Cc2nc(C(=O)NCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C22H29FN4O3/c1-2-3-4-19(28)14-26-9-11-27(12-10-26)15-21-25-20(16-30-21)22(29)24-13-17-5-7-18(23)8-6-17/h2,5-8,16,19,28H,1,3-4,9-15H2,(H,24,29)
InChIKeySCKATCOPESMHRG-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.19
Rot. Bonds10

About N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 46051293) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID46051293
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESC=CCCC(O)CN1CCN(Cc2nc(C(=O)NCc3ccc(F)cc3)co2)CC1
InChIInChI=1S/C22H29FN4O3/c1-2-3-4-19(28)14-26-9-11-27(12-10-26)15-21-25-20(16-30-21)22(29)24-13-17-5-7-18(23)8-6-17/h2,5-8,16,19,28H,1,3-4,9-15H2,(H,24,29)
InChIKeySCKATCOPESMHRG-UHFFFAOYSA-N
XLogP2.19
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051294
N-[(4-fluorophenyl)methyl]-2-[[4-[(2S)-2-hydroxy-3-phenylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986347
N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986502
2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 92986554
N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986326
2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 92986813
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hex-5-en-2-ol
CID 3725440
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051215
N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986094
(4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42855971
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986221
2-[[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 92986413

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 46051293) is N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is C=CCCC(O)CN1CCN(Cc2nc(C(=O)NCc3ccc(F)cc3)co2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is SCKATCOPESMHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-2-3-4-19(28)14-26-9-11-27(12-10-26)15-21-25-20(16-30-21)22(29)24-13-17-5-7-18(23)8-6-17/h2,5-8,16,19,28H,1,3-4,9-15H2,(H,24,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46051293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).