2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone

C29H35N5O3 — CID 58073483

IUPAC2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone
SMILESCc1cc(CN2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccccc5)CC4)nc3)CC2)no1
InChIInChI=1S/C29H35N5O3/c1-22-17-26(31-37-22)21-33-13-15-34(16-14-33)29(36)25-7-8-27(30-19-25)28(35)18-23-9-11-32(12-10-23)20-24-5-3-2-4-6-24/h2-8,17,19,23H,9-16,18,20-21H2,1H3
InChIKeyUPWWSPUSHDJSAP-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.82
Rot. Bonds8

About 2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone

2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone (PubChem CID 58073483) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone
PubChem CID58073483
Molecular FormulaC29H35N5O3
Molecular Weight501.63 g/mol
Exact Mass501.27
IUPAC Name2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone
SMILESCc1cc(CN2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccccc5)CC4)nc3)CC2)no1
InChIInChI=1S/C29H35N5O3/c1-22-17-26(31-37-22)21-33-13-15-34(16-14-33)29(36)25-7-8-27(30-19-25)28(35)18-23-9-11-32(12-10-23)20-24-5-3-2-4-6-24/h2-8,17,19,23H,9-16,18,20-21H2,1H3
InChIKeyUPWWSPUSHDJSAP-UHFFFAOYSA-N
XLogP3.82
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone (CID 58073483) is 2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone is Cc1cc(CN2CCN(C(=O)c3ccc(C(=O)CC4CCN(Cc5ccccc5)CC4)nc3)CC2)no1.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone?
The InChIKey is UPWWSPUSHDJSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-22-17-26(31-37-22)21-33-13-15-34(16-14-33)29(36)25-7-8-27(30-19-25)28(35)18-23-9-11-32(12-10-23)20-24-5-3-2-4-6-24/h2-8,17,19,23H,9-16,18,20-21H2,1H3.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone?
2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone has a molecular weight of 501.63 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-1-[5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbonyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 58073483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).