[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone

C21H21N5O2 — CID 155759489

IUPAC[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone
SMILESO=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCC(c2cccnc2)=N1
InChIInChI=1S/C21H21N5O2/c27-20(26-13-9-17(24-26)16-4-3-10-22-14-16)15-7-11-25(12-8-15)21-23-18-5-1-2-6-19(18)28-21/h1-6,10,14-15H,7-9,11-13H2
InChIKeyAKSQQFWEMWROLK-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.08
Rot. Bonds3

About [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone (PubChem CID 155759489) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone.

Molecular Properties

Compound Name[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone
PubChem CID155759489
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone
SMILESO=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCC(c2cccnc2)=N1
InChIInChI=1S/C21H21N5O2/c27-20(26-13-9-17(24-26)16-4-3-10-22-14-16)15-7-11-25(12-8-15)21-23-18-5-1-2-6-19(18)28-21/h1-6,10,14-15H,7-9,11-13H2
InChIKeyAKSQQFWEMWROLK-UHFFFAOYSA-N
XLogP3.08
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(3-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone
CID 122703623
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
1-(1,3-benzoxazol-2-yl)-N-pyridin-4-ylpiperidine-4-carboxamide
CID 25337579
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 16590198
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
(2S,3aS,7aR)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125131830
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 46689019
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16593927
(2S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 130473328

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone?
The IUPAC name of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone (CID 155759489) is [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone.
What is the SMILES notation for [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone?
The canonical SMILES for [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone is O=C(C1CCN(c2nc3ccccc3o2)CC1)N1CCC(c2cccnc2)=N1.
What is the InChIKey of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone?
The InChIKey is AKSQQFWEMWROLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-20(26-13-9-17(24-26)16-4-3-10-22-14-16)15-7-11-25(12-8-15)21-23-18-5-1-2-6-19(18)28-21/h1-6,10,14-15H,7-9,11-13H2.
What are the key properties of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone?
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone has a molecular weight of 375.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)methanone is sourced from PubChem (CID 155759489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).