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

C24H34N4O4 — CID 92986554

IUPAC2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESC=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NCCc3ccccc3OC)co2)CC1
InChIInChI=1S/C24H34N4O4/c1-3-4-8-20(29)16-27-12-14-28(15-13-27)17-23-26-21(18-32-23)24(30)25-11-10-19-7-5-6-9-22(19)31-2/h3,5-7,9,18,20,29H,1,4,8,10-17H2,2H3,(H,25,30)/t20-/m0/s1
InChIKeyHTSHQTVAOBHCLR-FQEVSTJZSA-N
MW442.56 g/mol
LogP2.10
Rot. Bonds12

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

2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 92986554) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
PubChem CID92986554
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
SMILESC=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NCCc3ccccc3OC)co2)CC1
InChIInChI=1S/C24H34N4O4/c1-3-4-8-20(29)16-27-12-14-28(15-13-27)17-23-26-21(18-32-23)24(30)25-11-10-19-7-5-6-9-22(19)31-2/h3,5-7,9,18,20,29H,1,4,8,10-17H2,2H3,(H,25,30)/t20-/m0/s1
InChIKeyHTSHQTVAOBHCLR-FQEVSTJZSA-N
XLogP2.10
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 92986813
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 46051837
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 46051831
N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986502
N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986326
(4-benzylpiperidin-1-yl)-[2-[[4-(2-hydroxyhex-5-enyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42855971
2-[[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 92986413
N-(3-methylbutyl)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051778
2-[[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 92986274
N-(cyclopropylmethyl)-2-[[4-[(2S)-2-hydroxyhexyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986405
2-[[4-(2-hydroxyhexyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 46051889
N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986094

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide (CID 92986554) is 2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide is C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)NCCc3ccccc3OC)co2)CC1.
What is the InChIKey of 2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HTSHQTVAOBHCLR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-3-4-8-20(29)16-27-12-14-28(15-13-27)17-23-26-21(18-32-23)24(30)25-11-10-19-7-5-6-9-22(19)31-2/h3,5-7,9,18,20,29H,1,4,8,10-17H2,2H3,(H,25,30)/t20-/m0/s1.
What are the key properties of 2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide?
2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 92986554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).