N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

C23H33FN4O4 — CID 92986434

IUPACN-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2coc(CN3CCN(C[C@@H](O)COCC(C)C)CC3)n2)cc1F
InChIInChI=1S/C23H33FN4O4/c1-16(2)13-31-14-19(29)11-27-6-8-28(9-7-27)12-22-26-21(15-32-22)23(30)25-18-5-4-17(3)20(24)10-18/h4-5,10,15-16,19,29H,6-9,11-14H2,1-3H3,(H,25,30)/t19-/m1/s1
InChIKeyMZRBJCAWGGOHGB-LJQANCHMSA-N
MW448.54 g/mol
LogP2.53
Rot. Bonds10

About N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 92986434) has the molecular formula C23H33FN4O4 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID92986434
Molecular FormulaC23H33FN4O4
Molecular Weight448.54 g/mol
Exact Mass448.25
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2coc(CN3CCN(C[C@@H](O)COCC(C)C)CC3)n2)cc1F
InChIInChI=1S/C23H33FN4O4/c1-16(2)13-31-14-19(29)11-27-6-8-28(9-7-27)12-22-26-21(15-32-22)23(30)25-18-5-4-17(3)20(24)10-18/h4-5,10,15-16,19,29H,6-9,11-14H2,1-3H3,(H,25,30)/t19-/m1/s1
InChIKeyMZRBJCAWGGOHGB-LJQANCHMSA-N
XLogP2.53
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-2-[[4-[2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051363
N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051266
N-(4-chlorophenyl)-2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986508
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986478
2-[[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]methyl]-N-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 92986309
N-(3-chloro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986532
N-cyclohexyl-2-[[4-[(2S)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986258
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-hydroxy-3-methylbutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986472
2-[[4-[3-[di(propan-2-yl)amino]-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 42855795
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(2-hydroxy-3-prop-2-ynoxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42855829
N-(4-chlorophenyl)-2-[[4-[(2S)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986495

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is Cc1ccc(NC(=O)c2coc(CN3CCN(C[C@@H](O)COCC(C)C)CC3)n2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is MZRBJCAWGGOHGB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H33FN4O4/c1-16(2)13-31-14-19(29)11-27-6-8-28(9-7-27)12-22-26-21(15-32-22)23(30)25-18-5-4-17(3)20(24)10-18/h4-5,10,15-16,19,29H,6-9,11-14H2,1-3H3,(H,25,30)/t19-/m1/s1.
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-(2-methylpropoxy)propyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 92986434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).