2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone

C18H19N5O — CID 46958886

IUPAC2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C18H19N5O/c24-18(13-23-17-4-2-1-3-16(17)20-21-23)22-11-7-15(8-12-22)14-5-9-19-10-6-14/h1-6,9-10,15H,7-8,11-13H2
InChIKeyJFKSUCWAPKSFQC-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.23
Rot. Bonds3

About 2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone

2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone (PubChem CID 46958886) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
PubChem CID46958886
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
SMILESO=C(Cn1nnc2ccccc21)N1CCC(c2ccncc2)CC1
InChIInChI=1S/C18H19N5O/c24-18(13-23-17-4-2-1-3-16(17)20-21-23)22-11-7-15(8-12-22)14-5-9-19-10-6-14/h1-6,9-10,15H,7-8,11-13H2
InChIKeyJFKSUCWAPKSFQC-UHFFFAOYSA-N
XLogP2.23
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469
2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
CID 166245049
2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone
CID 166349781
2-[2-oxo-2-(4-pyridin-4-ylpiperidin-1-yl)ethyl]phthalazin-1-one
CID 16674895
1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 110164424
3-[1-[2-(benzotriazol-1-yl)acetyl]pyrrolidin-3-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 110130503
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23737677
2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone
CID 92632422
2-(5-amino-3-methylpyrazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 86284234
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone (CID 46958886) is 2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone is O=C(Cn1nnc2ccccc21)N1CCC(c2ccncc2)CC1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone?
The InChIKey is JFKSUCWAPKSFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c24-18(13-23-17-4-2-1-3-16(17)20-21-23)22-11-7-15(8-12-22)14-5-9-19-10-6-14/h1-6,9-10,15H,7-8,11-13H2.
What are the key properties of 2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone?
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone has a molecular weight of 321.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 46958886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).