2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide

C20H28N4O3 — CID 92986536

IUPAC2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCc1cccc(CNC(=O)c2coc(CN3CCN(C[C@H](C)O)CC3)n2)c1
InChIInChI=1S/C20H28N4O3/c1-15-4-3-5-17(10-15)11-21-20(26)18-14-27-19(22-18)13-24-8-6-23(7-9-24)12-16(2)25/h3-5,10,14,16,25H,6-9,11-13H2,1-2H3,(H,21,26)/t16-/m0/s1
InChIKeyRXWOLSPTFCCGEO-INIZCTEOSA-N
MW372.47 g/mol
LogP1.41
Rot. Bonds7

About 2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide

2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 92986536) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID92986536
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
SMILESCc1cccc(CNC(=O)c2coc(CN3CCN(C[C@H](C)O)CC3)n2)c1
InChIInChI=1S/C20H28N4O3/c1-15-4-3-5-17(10-15)11-21-20(26)18-14-27-19(22-18)13-24-8-6-23(7-9-24)12-16(2)25/h3-5,10,14,16,25H,6-9,11-13H2,1-2H3,(H,21,26)/t16-/m0/s1
InChIKeyRXWOLSPTFCCGEO-INIZCTEOSA-N
XLogP1.41
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051217
2-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42859056
N-benzyl-2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986094
2-(methylaminomethyl)-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3804725
2-[[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 92986125
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051215
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-fluorophenyl)methyl]-2-[[4-[(2S)-2-hydroxy-3-phenylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986347
2-[[4-(2-hydroxy-3-phenylpropyl)piperazin-1-yl]methyl]-N-(2-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42855841
N-cyclohexyl-2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986264
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide (CID 92986536) is 2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide is Cc1cccc(CNC(=O)c2coc(CN3CCN(C[C@H](C)O)CC3)n2)c1.
What is the InChIKey of 2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is RXWOLSPTFCCGEO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-15-4-3-5-17(10-15)11-21-20(26)18-14-27-19(22-18)13-24-8-6-23(7-9-24)12-16(2)25/h3-5,10,14,16,25H,6-9,11-13H2,1-2H3,(H,21,26)/t16-/m0/s1.
What are the key properties of 2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide?
2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 92986536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).