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

C22H29FN4O3 — CID 92986326

IUPACN-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESC=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)Nc3cc(C)ccc3F)co2)CC1
InChIInChI=1S/C22H29FN4O3/c1-3-4-5-17(28)13-26-8-10-27(11-9-26)14-21-24-20(15-30-21)22(29)25-19-12-16(2)6-7-18(19)23/h3,6-7,12,15,17,28H,1,4-5,8-11,13-14H2,2H3,(H,25,29)/t17-/m0/s1
InChIKeyZNVBLJMIUFZAAO-KRWDZBQOSA-N
MW416.50 g/mol
LogP2.82
Rot. Bonds9

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

N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 92986326) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID92986326
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC NameN-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESC=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)Nc3cc(C)ccc3F)co2)CC1
InChIInChI=1S/C22H29FN4O3/c1-3-4-5-17(28)13-26-8-10-27(11-9-26)14-21-24-20(15-30-21)22(29)25-19-12-16(2)6-7-18(19)23/h3,6-7,12,15,17,28H,1,4-5,8-11,13-14H2,2H3,(H,25,29)/t17-/m0/s1
InChIKeyZNVBLJMIUFZAAO-KRWDZBQOSA-N
XLogP2.82
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.82
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-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986502
2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 92986813
N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051293
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986474
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986478
N-(4-chlorophenyl)-2-[[4-[(2S)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986495
2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 92986554
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxy-3-methylbutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986472
2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-N-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 92986309
N-(4-chlorophenyl)-2-[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986509
N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986434
N-(4-chlorophenyl)-2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986508

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 92986326) is N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)Nc3cc(C)ccc3F)co2)CC1.
What is the InChIKey of N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is ZNVBLJMIUFZAAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-3-4-5-17(28)13-26-8-10-27(11-9-26)14-21-24-20(15-30-21)22(29)25-19-12-16(2)6-7-18(19)23/h3,6-7,12,15,17,28H,1,4-5,8-11,13-14H2,2H3,(H,25,29)/t17-/m0/s1.
What are the key properties of N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 92986326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).