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

C28H35N5O2 — CID 3239292

IUPAC[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)c(C)o2)cc1
InChIInChI=1S/C28H35N5O2/c1-3-22-7-9-23(10-8-22)27-30-25(21(2)35-27)20-31-14-11-24(12-15-31)28(34)33-18-16-32(17-19-33)26-6-4-5-13-29-26/h4-10,13,24H,3,11-12,14-20H2,1-2H3
InChIKeyBYKUNCNAAUUATE-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.17
Rot. Bonds6

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

[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 3239292) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-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-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID3239292
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)c(C)o2)cc1
InChIInChI=1S/C28H35N5O2/c1-3-22-7-9-23(10-8-22)27-30-25(21(2)35-27)20-31-14-11-24(12-15-31)28(34)33-18-16-32(17-19-33)26-6-4-5-13-29-26/h4-10,13,24H,3,11-12,14-20H2,1-2H3
InChIKeyBYKUNCNAAUUATE-UHFFFAOYSA-N
XLogP4.17
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-pyridin-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-pyridin-2-ylpiperazin-1-yl)methanone (CID 3239292) is [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-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-pyridin-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-pyridin-2-ylpiperazin-1-yl)methanone is CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccn5)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-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BYKUNCNAAUUATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-3-22-7-9-23(10-8-22)27-30-25(21(2)35-27)20-31-14-11-24(12-15-31)28(34)33-18-16-32(17-19-33)26-6-4-5-13-29-26/h4-10,13,24H,3,11-12,14-20H2,1-2H3.
What are the key properties of [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 473.62 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 3239292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).