2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone

C14H15BrN2O2 — CID 80659996

IUPAC2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCCC(Br)C1
InChIInChI=1S/C14H15BrN2O2/c15-10-4-3-7-17(9-10)14(18)8-12-11-5-1-2-6-13(11)19-16-12/h1-2,5-6,10H,3-4,7-9H2
InChIKeyAQEZINXXTKCXRJ-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.76
Rot. Bonds2

About 2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone

2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone (PubChem CID 80659996) has the molecular formula C14H15BrN2O2 and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
PubChem CID80659996
Molecular FormulaC14H15BrN2O2
Molecular Weight323.19 g/mol
Exact Mass322.03
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCCC(Br)C1
InChIInChI=1S/C14H15BrN2O2/c15-10-4-3-7-17(9-10)14(18)8-12-11-5-1-2-6-13(11)19-16-12/h1-2,5-6,10H,3-4,7-9H2
InChIKeyAQEZINXXTKCXRJ-UHFFFAOYSA-N
XLogP2.76
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-(1,2-benzoxazol-3-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62534270
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
N-[(3S)-1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-3-yl]butanamide
CID 52851447
N-[[(3S)-1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidin-3-yl]methyl]butanamide
CID 52861521
2-(1,2-benzoxazol-3-yl)-1-(4-chloro-3-methylpiperidin-1-yl)ethanone
CID 114682976
2-(1,2-benzoxazol-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63264257
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427087
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
2-(1,2-benzoxazol-3-yl)-1-(1,4-thiazepan-4-yl)ethanone
CID 56813264
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone (CID 80659996) is 2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone is O=C(Cc1noc2ccccc12)N1CCCC(Br)C1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone?
The InChIKey is AQEZINXXTKCXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2/c15-10-4-3-7-17(9-10)14(18)8-12-11-5-1-2-6-13(11)19-16-12/h1-2,5-6,10H,3-4,7-9H2.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone?
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone has a molecular weight of 323.19 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone is sourced from PubChem (CID 80659996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).