[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C27H34N6O2 — CID 122176558

IUPAC[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)c(C)o2)cc1
InChIInChI=1S/C27H34N6O2/c1-3-21-5-7-22(8-6-21)25-30-24(20(2)35-25)19-31-13-9-23(10-14-31)26(34)32-15-17-33(18-16-32)27-28-11-4-12-29-27/h4-8,11-12,23H,3,9-10,13-19H2,1-2H3
InChIKeyIWKSNWYZWZNXAJ-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.56
Rot. Bonds6

About [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 122176558) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID122176558
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)c(C)o2)cc1
InChIInChI=1S/C27H34N6O2/c1-3-21-5-7-22(8-6-21)25-30-24(20(2)35-25)19-31-13-9-23(10-14-31)26(34)32-15-17-33(18-16-32)27-28-11-4-12-29-27/h4-8,11-12,23H,3,9-10,13-19H2,1-2H3
InChIKeyIWKSNWYZWZNXAJ-UHFFFAOYSA-N
XLogP3.56
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 6620480
4-[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-2-yl]benzoic acid
CID 20955738
[1-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51426678
1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 6619545
N-(2,6-dimethylphenyl)-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20918051
2-(4-ethylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
CID 163516668
N-butyl-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20859867
[1-[(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 42567137
2-(4-methoxyphenyl)-5-methyl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3-oxazole
CID 25449704
N-[1-(4-butoxyphenyl)ethyl]-1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 20968872
1-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N,N-diethylpiperidine-4-carboxamide
CID 42095450
[1-[[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42305853

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 122176558) is [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ncccn5)CC4)CC3)c(C)o2)cc1.
What is the InChIKey of [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is IWKSNWYZWZNXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-3-21-5-7-22(8-6-21)25-30-24(20(2)35-25)19-31-13-9-23(10-14-31)26(34)32-15-17-33(18-16-32)27-28-11-4-12-29-27/h4-8,11-12,23H,3,9-10,13-19H2,1-2H3.
What are the key properties of [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 474.61 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 122176558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).