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

C29H36N4O2 — CID 3242611

IUPAC[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)c(C)o2)cc1
InChIInChI=1S/C29H36N4O2/c1-3-23-9-11-24(12-10-23)28-30-27(22(2)35-28)21-31-15-13-25(14-16-31)29(34)33-19-17-32(18-20-33)26-7-5-4-6-8-26/h4-12,25H,3,13-21H2,1-2H3
InChIKeyBSPULXJCEQFCTG-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.77
Rot. Bonds6

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

[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 3242611) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID3242611
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)c(C)o2)cc1
InChIInChI=1S/C29H36N4O2/c1-3-23-9-11-24(12-10-23)28-30-27(22(2)35-28)21-31-15-13-25(14-16-31)29(34)33-19-17-32(18-20-33)26-7-5-4-6-8-26/h4-12,25H,3,13-21H2,1-2H3
InChIKeyBSPULXJCEQFCTG-UHFFFAOYSA-N
XLogP4.77
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone (CID 3242611) is [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-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-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone is CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccc5)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-phenylpiperazin-1-yl)methanone?
The InChIKey is BSPULXJCEQFCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-3-23-9-11-24(12-10-23)28-30-27(22(2)35-28)21-31-15-13-25(14-16-31)29(34)33-19-17-32(18-20-33)26-7-5-4-6-8-26/h4-12,25H,3,13-21H2,1-2H3.
What are the key properties of [1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 472.63 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 3242611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).