2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride

C21H27ClN6O3 — CID 146064542

IUPAC2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride
SMILESCC(Oc1ccccc1)C(=O)N1CCC(n2cc(-c3nc(C(C)C)no3)nn2)CC1.Cl
InChIInChI=1S/C21H26N6O3.ClH/c1-14(2)19-22-20(30-24-19)18-13-27(25-23-18)16-9-11-26(12-10-16)21(28)15(3)29-17-7-5-4-6-8-17;/h4-8,13-16H,9-12H2,1-3H3;1H
InChIKeyPDDKCBJHEHMZLA-UHFFFAOYSA-N
MW446.94 g/mol
LogP3.50
Rot. Bonds6

About 2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride

2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 146064542) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID146064542
Molecular FormulaC21H27ClN6O3
Molecular Weight446.94 g/mol
Exact Mass446.18
IUPAC Name2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride
SMILESCC(Oc1ccccc1)C(=O)N1CCC(n2cc(-c3nc(C(C)C)no3)nn2)CC1.Cl
InChIInChI=1S/C21H26N6O3.ClH/c1-14(2)19-22-20(30-24-19)18-13-27(25-23-18)16-9-11-26(12-10-16)21(28)15(3)29-17-7-5-4-6-8-17;/h4-8,13-16H,9-12H2,1-3H3;1H
InChIKeyPDDKCBJHEHMZLA-UHFFFAOYSA-N
XLogP3.50
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one
CID 99739863
3-phenyl-1-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]propan-1-one
CID 91892268
(4-methoxyphenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757698
furan-3-yl-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891862
(4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891877
[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 99757664
isoquinolin-1-yl-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757665
2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
CID 91891904
1H-indol-2-yl-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757684
(3-chlorophenyl)-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757687
(2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891865
(4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757372

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride (CID 146064542) is 2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride is CC(Oc1ccccc1)C(=O)N1CCC(n2cc(-c3nc(C(C)C)no3)nn2)CC1.Cl.
What is the InChIKey of 2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is PDDKCBJHEHMZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3.ClH/c1-14(2)19-22-20(30-24-19)18-13-27(25-23-18)16-9-11-26(12-10-16)21(28)15(3)29-17-7-5-4-6-8-17;/h4-8,13-16H,9-12H2,1-3H3;1H.
What are the key properties of 2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride?
2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 446.94 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 146064542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).