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

C22H32N4O4 — CID 46051266

IUPACN-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCCOCC(O)CN1CCN(Cc2nc(C(=O)Nc3ccc(C)c(C)c3)co2)CC1
InChIInChI=1S/C22H32N4O4/c1-4-29-14-19(27)12-25-7-9-26(10-8-25)13-21-24-20(15-30-21)22(28)23-18-6-5-16(2)17(3)11-18/h5-6,11,15,19,27H,4,7-10,12-14H2,1-3H3,(H,23,28)
InChIKeyPSNWMHYCIJYHKZ-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.06
Rot. Bonds9

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

N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 46051266) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID46051266
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCCOCC(O)CN1CCN(Cc2nc(C(=O)Nc3ccc(C)c(C)c3)co2)CC1
InChIInChI=1S/C22H32N4O4/c1-4-29-14-19(27)12-25-7-9-26(10-8-25)13-21-24-20(15-30-21)22(28)23-18-6-5-16(2)17(3)11-18/h5-6,11,15,19,27H,4,7-10,12-14H2,1-3H3,(H,23,28)
InChIKeyPSNWMHYCIJYHKZ-UHFFFAOYSA-N
XLogP2.06
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-2-[[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986508
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
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-methylphenyl)-2-[[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986532
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-fluorophenyl)-2-[[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986478
2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-N-(2-methylbutyl)-1,3-oxazole-4-carboxamide
CID 46051304
2-[[4-[(2,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-N-(3,4-dimethylphenyl)-1,3-oxazole-4-carboxamide
CID 42856161
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-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986474
N-(4-chlorophenyl)-2-[[4-[(2S)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986495
2-[[4-(2-hydroxyhexyl)piperazin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 46051889

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 46051266) is N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is CCOCC(O)CN1CCN(Cc2nc(C(=O)Nc3ccc(C)c(C)c3)co2)CC1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is PSNWMHYCIJYHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-4-29-14-19(27)12-25-7-9-26(10-8-25)13-21-24-20(15-30-21)22(28)23-18-6-5-16(2)17(3)11-18/h5-6,11,15,19,27H,4,7-10,12-14H2,1-3H3,(H,23,28).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46051266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).