5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

C25H28N4O3 — CID 46942583

IUPAC5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(C2CCCN(C(=O)CCCc3ccccc3)C2)on1
InChIInChI=1S/C25H28N4O3/c30-24(12-4-9-19-7-2-1-3-8-19)29-14-6-11-21(18-29)23-15-22(28-32-23)25(31)27-17-20-10-5-13-26-16-20/h1-3,5,7-8,10,13,15-16,21H,4,6,9,11-12,14,17-18H2,(H,27,31)
InChIKeyPVILRPDCQUTPHB-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.73
Rot. Bonds8

About 5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide

5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 46942583) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
PubChem CID46942583
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NCc1cccnc1)c1cc(C2CCCN(C(=O)CCCc3ccccc3)C2)on1
InChIInChI=1S/C25H28N4O3/c30-24(12-4-9-19-7-2-1-3-8-19)29-14-6-11-21(18-29)23-15-22(28-32-23)25(31)27-17-20-10-5-13-26-16-20/h1-3,5,7-8,10,13,15-16,21H,4,6,9,11-12,14,17-18H2,(H,27,31)
InChIKeyPVILRPDCQUTPHB-UHFFFAOYSA-N
XLogP3.73
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide (CID 46942583) is 5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide is O=C(NCc1cccnc1)c1cc(C2CCCN(C(=O)CCCc3ccccc3)C2)on1.
What is the InChIKey of 5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is PVILRPDCQUTPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c30-24(12-4-9-19-7-2-1-3-8-19)29-14-6-11-21(18-29)23-15-22(28-32-23)25(31)27-17-20-10-5-13-26-16-20/h1-3,5,7-8,10,13,15-16,21H,4,6,9,11-12,14,17-18H2,(H,27,31).
What are the key properties of 5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide?
5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-phenylbutanoyl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 46942583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).