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

C21H27ClN4O3 — CID 92986502

IUPACN-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESC=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(Cl)cc3)co2)CC1
InChIInChI=1S/C21H27ClN4O3/c1-2-3-4-18(27)13-25-9-11-26(12-10-25)14-20-24-19(15-29-20)21(28)23-17-7-5-16(22)6-8-17/h2,5-8,15,18,27H,1,3-4,9-14H2,(H,23,28)/t18-/m1/s1
InChIKeyARHBIXFNNFPXHS-GOSISDBHSA-N
MW418.93 g/mol
LogP3.03
Rot. Bonds9

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

N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 92986502) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID92986502
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC NameN-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESC=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(Cl)cc3)co2)CC1
InChIInChI=1S/C21H27ClN4O3/c1-2-3-4-18(27)13-25-9-11-26(12-10-25)14-20-24-19(15-29-20)21(28)23-17-7-5-16(22)6-8-17/h2,5-8,15,18,27H,1,3-4,9-14H2,(H,23,28)/t18-/m1/s1
InChIKeyARHBIXFNNFPXHS-GOSISDBHSA-N
XLogP3.03
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.03
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

2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 92986813
N-(4-chlorophenyl)-2-[[4-[(2S)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986495
N-(4-chlorophenyl)-2-[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986509
N-(2-fluoro-5-methylphenyl)-2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986326
N-(4-chlorophenyl)-2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986508
N-(4-chlorophenyl)-2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051363
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986474
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-hydroxybutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986478
N-(4-chlorophenyl)-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42856234
2-[[4-(2-hydroxyhexyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 46051889
2-[[4-[(2S)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 92986554

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 92986502) is N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is C=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)Nc3ccc(Cl)cc3)co2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is ARHBIXFNNFPXHS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-2-3-4-18(27)13-25-9-11-26(12-10-25)14-20-24-19(15-29-20)21(28)23-17-7-5-16(22)6-8-17/h2,5-8,15,18,27H,1,3-4,9-14H2,(H,23,28)/t18-/m1/s1.
What are the key properties of N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 418.93 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[4-[(2R)-2-hydroxyhex-5-enyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 92986502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).