[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone

C28H38N6O2 — CID 91919548

IUPAC[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone
SMILESCCn1cnnc1CC1CCN(C(=O)C2CCN(Cc3nc(-c4cccc(C)c4)oc3C)CC2)CC1
InChIInChI=1S/C28H38N6O2/c1-4-33-19-29-31-26(33)17-22-8-14-34(15-9-22)28(35)23-10-12-32(13-11-23)18-25-21(3)36-27(30-25)24-7-5-6-20(2)16-24/h5-7,16,19,22-23H,4,8-15,17-18H2,1-3H3
InChIKeyPSJTVXHDSJKRLS-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.26
Rot. Bonds7

About [4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone

[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone (PubChem CID 91919548) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is [4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone
PubChem CID91919548
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone
SMILESCCn1cnnc1CC1CCN(C(=O)C2CCN(Cc3nc(-c4cccc(C)c4)oc3C)CC2)CC1
InChIInChI=1S/C28H38N6O2/c1-4-33-19-29-31-26(33)17-22-8-14-34(15-9-22)28(35)23-10-12-32(13-11-23)18-25-21(3)36-27(30-25)24-7-5-6-20(2)16-24/h5-7,16,19,22-23H,4,8-15,17-18H2,1-3H3
InChIKeyPSJTVXHDSJKRLS-UHFFFAOYSA-N
XLogP4.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

1,3-Dimethyl-7-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one
CID 16027352
(4-fluorophenyl)(8-methyl-3-(2-phenyloxazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 53482596
(4-fluorophenyl)(3-(2-phenyloxazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)methanone
CID 67453799
1,3-Dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrazolo[5,4-b]pyridin-6-one
CID 16027354
4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 53565454
2-(4-Fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
CID 53598965
2-(3-Fluorophenyl)-4-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
CID 53603900
2-(4-Methylphenyl)-4-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
CID 53612179
2-Phenyl-4-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
CID 53618131
1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(methoxymethyl)-1H-1,2,4-triazole
CID 56742172
2-Phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
CID 56780612
2-(3-Fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
CID 56780634

Frequently Asked Questions

What is the IUPAC name of [4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone?
The IUPAC name of [4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone (CID 91919548) is [4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone is CCn1cnnc1CC1CCN(C(=O)C2CCN(Cc3nc(-c4cccc(C)c4)oc3C)CC2)CC1.
What is the InChIKey of [4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone?
The InChIKey is PSJTVXHDSJKRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-4-33-19-29-31-26(33)17-22-8-14-34(15-9-22)28(35)23-10-12-32(13-11-23)18-25-21(3)36-27(30-25)24-7-5-6-20(2)16-24/h5-7,16,19,22-23H,4,8-15,17-18H2,1-3H3.
What are the key properties of [4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone?
[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 490.65 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]-[1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 91919548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).