N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

C21H28N4O5 — CID 46051215

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCCC(O)CN1CCN(Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)co2)CC1
InChIInChI=1S/C21H28N4O5/c1-2-16(26)11-24-5-7-25(8-6-24)12-20-23-17(13-28-20)21(27)22-10-15-3-4-18-19(9-15)30-14-29-18/h3-4,9,13,16,26H,2,5-8,10-12,14H2,1H3,(H,22,27)
InChIKeyAUSQSHKPAFQPIB-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.22
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 46051215) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID46051215
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCCC(O)CN1CCN(Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)co2)CC1
InChIInChI=1S/C21H28N4O5/c1-2-16(26)11-24-5-7-25(8-6-24)12-20-23-17(13-28-20)21(27)22-10-15-3-4-18-19(9-15)30-14-29-18/h3-4,9,13,16,26H,2,5-8,10-12,14H2,1H3,(H,22,27)
InChIKeyAUSQSHKPAFQPIB-UHFFFAOYSA-N
XLogP1.22
TPSA100.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051217
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
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986210
2-[[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methyl]-N-[(2S)-2-methylbutyl]-1,3-oxazole-4-carboxamide
CID 92986370
N-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051294
2-[[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 92986413
N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986094
2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 92986536
2-[[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 92986125
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
2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-N-(2-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42855841

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 46051215) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is CCC(O)CN1CCN(Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)co2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is AUSQSHKPAFQPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-2-16(26)11-24-5-7-25(8-6-24)12-20-23-17(13-28-20)21(27)22-10-15-3-4-18-19(9-15)30-14-29-18/h3-4,9,13,16,26H,2,5-8,10-12,14H2,1H3,(H,22,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46051215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).