[3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H25N5O2 — CID 139565445

IUPAC[3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC(C)(C)c1coc(C2CCCN(C(=O)c3ccccc3-n3nccn3)C2)n1
InChIInChI=1S/C21H25N5O2/c1-21(2,3)18-14-28-19(24-18)15-7-6-12-25(13-15)20(27)16-8-4-5-9-17(16)26-22-10-11-23-26/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3
InChIKeyLTHGRJKIWRMQKF-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.57
Rot. Bonds3

About [3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 139565445) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID139565445
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name[3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCC(C)(C)c1coc(C2CCCN(C(=O)c3ccccc3-n3nccn3)C2)n1
InChIInChI=1S/C21H25N5O2/c1-21(2,3)18-14-28-19(24-18)15-7-6-12-25(13-15)20(27)16-8-4-5-9-17(16)26-22-10-11-23-26/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3
InChIKeyLTHGRJKIWRMQKF-UHFFFAOYSA-N
XLogP3.57
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 145069809
S-[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl] ethanethioate
CID 145108146
1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide
CID 144786935
[3-[3-(2-hydroxybutan-2-yl)phenoxy]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 144739473
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 126746578
[(3R)-3-quinolin-2-yloxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134153918
[(3R)-3-(quinoxalin-2-ylamino)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134503247
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 51119873
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 134503624
(3-quinolin-8-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 143981180
(3-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 145108171
[(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134279351

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 139565445) is [3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is CC(C)(C)c1coc(C2CCCN(C(=O)c3ccccc3-n3nccn3)C2)n1.
What is the InChIKey of [3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is LTHGRJKIWRMQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-21(2,3)18-14-28-19(24-18)15-7-6-12-25(13-15)20(27)16-8-4-5-9-17(16)26-22-10-11-23-26/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3.
What are the key properties of [3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 379.46 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 139565445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).