1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone

C16H17N5O2 — CID 118792880

IUPAC1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C16H17N5O2/c22-15(11-21-9-7-17-19-21)20-8-3-4-12(10-20)16-18-13-5-1-2-6-14(13)23-16/h1-2,5-7,9,12H,3-4,8,10-11H2
InChIKeyYZIZDFZYZOQTHN-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.83
Rot. Bonds3

About 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone

1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone (PubChem CID 118792880) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
PubChem CID118792880
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone
SMILESO=C(Cn1ccnn1)N1CCCC(c2nc3ccccc3o2)C1
InChIInChI=1S/C16H17N5O2/c22-15(11-21-9-7-17-19-21)20-8-3-4-12(10-20)16-18-13-5-1-2-6-14(13)23-16/h1-2,5-7,9,12H,3-4,8,10-11H2
InChIKeyYZIZDFZYZOQTHN-UHFFFAOYSA-N
XLogP1.83
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4-methylpyridin-2-one
CID 126808828
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 71882065
2-(5-amino-3-methylpyrazol-1-yl)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]ethanone
CID 91840708
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 71942088
4-[2-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]acetyl]piperazin-2-one
CID 37079341
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 118776934
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 87016586
[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028
[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 34729954
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 51119873
ethyl 1-[2-[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylate
CID 99793584
1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 124758192

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone?
The IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone (CID 118792880) is 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone?
The canonical SMILES for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone is O=C(Cn1ccnn1)N1CCCC(c2nc3ccccc3o2)C1.
What is the InChIKey of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone?
The InChIKey is YZIZDFZYZOQTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-15(11-21-9-7-17-19-21)20-8-3-4-12(10-20)16-18-13-5-1-2-6-14(13)23-16/h1-2,5-7,9,12H,3-4,8,10-11H2.
What are the key properties of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone?
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone has a molecular weight of 311.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(triazol-1-yl)ethanone is sourced from PubChem (CID 118792880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).