2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

C16H17N5O2 — CID 97254701

IUPAC2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCCC[C@H]1c1ncn[nH]1
InChIInChI=1S/C16H17N5O2/c22-15(9-12-11-5-1-2-7-14(11)23-20-12)21-8-4-3-6-13(21)16-17-10-18-19-16/h1-2,5,7,10,13H,3-4,6,8-9H2,(H,17,18,19)/t13-/m0/s1
InChIKeyMNCWRWTWLNJTJG-ZDUSSCGKSA-N
MW311.34 g/mol
LogP2.24
Rot. Bonds3

About 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 97254701) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
PubChem CID97254701
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1noc2ccccc12)N1CCCC[C@H]1c1ncn[nH]1
InChIInChI=1S/C16H17N5O2/c22-15(9-12-11-5-1-2-7-14(11)23-20-12)21-8-4-3-6-13(21)16-17-10-18-19-16/h1-2,5,7,10,13H,3-4,6,8-9H2,(H,17,18,19)/t13-/m0/s1
InChIKeyMNCWRWTWLNJTJG-ZDUSSCGKSA-N
XLogP2.24
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1,2-benzoxazol-3-yl)acetyl]piperidine-2-carboxylic acid
CID 16789710
2-(1,2-benzoxazol-3-yl)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421293
1-[2-(aminomethyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone;hydrochloride
CID 119469596
2-(1,2-benzoxazol-3-yl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61410913
2-(4-phenylphenyl)-1-[2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
CID 141039818
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 41105399
[3-(methoxymethyl)-1-benzofuran-2-yl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129487897
(2R)-N-benzyl-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 97346259
2-[1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl]-3-methylquinazolin-4-one
CID 126949257
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809
2-(benzotriazol-1-yl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 154799821

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (CID 97254701) is 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is O=C(Cc1noc2ccccc12)N1CCCC[C@H]1c1ncn[nH]1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is MNCWRWTWLNJTJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-15(9-12-11-5-1-2-7-14(11)23-20-12)21-8-4-3-6-13(21)16-17-10-18-19-16/h1-2,5,7,10,13H,3-4,6,8-9H2,(H,17,18,19)/t13-/m0/s1.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 311.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 97254701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).