N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

C25H31N3O3 — CID 45229950

IUPACN-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCCCN1CCCC(O)C1)c1ccc2oc(CCCc3ccccc3)nc2c1
InChIInChI=1S/C25H31N3O3/c29-21-10-5-15-28(18-21)16-6-14-26-25(30)20-12-13-23-22(17-20)27-24(31-23)11-4-9-19-7-2-1-3-8-19/h1-3,7-8,12-13,17,21,29H,4-6,9-11,14-16,18H2,(H,26,30)
InChIKeyLYVQFBNDVGHBEM-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.58
Rot. Bonds9

About N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide (PubChem CID 45229950) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
PubChem CID45229950
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
SMILESO=C(NCCCN1CCCC(O)C1)c1ccc2oc(CCCc3ccccc3)nc2c1
InChIInChI=1S/C25H31N3O3/c29-21-10-5-15-28(18-21)16-6-14-26-25(30)20-12-13-23-22(17-20)27-24(31-23)11-4-9-19-7-2-1-3-8-19/h1-3,7-8,12-13,17,21,29H,4-6,9-11,14-16,18H2,(H,26,30)
InChIKeyLYVQFBNDVGHBEM-UHFFFAOYSA-N
XLogP3.58
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 26392046
2-benzyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-benzoxazole-5-carboxamide
CID 42122386
[(2S)-2-(hydroxymethyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 25380800
N-[(1,5-dimethylpyrazol-3-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 42526152
[(3S)-3-(3-hydroxypropyl)piperidin-1-yl]-[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]methanone
CID 42245869
3-(3-hydroxy-3-methylbutyl)-N-[3-[(3S)-3-hydroxypiperidin-1-yl]propyl]benzamide
CID 95873193
4-fluoro-3-hydroxy-N-[3-[(3R)-3-hydroxypiperidin-1-yl]propyl]benzamide
CID 125170855
N-[2-(azepan-1-yl)ethyl]-2-benzyl-1,3-benzoxazole-6-carboxamide
CID 53089357
[2-(3-phenylpropyl)-1,3-benzoxazol-5-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 45208890
2-chloro-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-5-carboxamide
CID 100786873
6-[4-[3-(3-hydroxypiperidin-1-yl)propylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 119064664
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
CID 42380482

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide (CID 45229950) is N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide is O=C(NCCCN1CCCC(O)C1)c1ccc2oc(CCCc3ccccc3)nc2c1.
What is the InChIKey of N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide?
The InChIKey is LYVQFBNDVGHBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-21-10-5-15-28(18-21)16-6-14-26-25(30)20-12-13-23-22(17-20)27-24(31-23)11-4-9-19-7-2-1-3-8-19/h1-3,7-8,12-13,17,21,29H,4-6,9-11,14-16,18H2,(H,26,30).
What are the key properties of N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide?
N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxypiperidin-1-yl)propyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 45229950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).