(4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone

C21H26N6O2 — CID 91908512

IUPAC(4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCc1noc(-c2cn(C3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)C3)nn2)n1
InChIInChI=1S/C21H26N6O2/c1-14-22-19(29-24-14)18-13-27(25-23-18)17-6-5-11-26(12-17)20(28)15-7-9-16(10-8-15)21(2,3)4/h7-10,13,17H,5-6,11-12H2,1-4H3
InChIKeyCWTFFAIHUQWSNS-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.41
Rot. Bonds3

About (4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone

(4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 91908512) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID91908512
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCc1noc(-c2cn(C3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)C3)nn2)n1
InChIInChI=1S/C21H26N6O2/c1-14-22-19(29-24-14)18-13-27(25-23-18)17-6-5-11-26(12-17)20(28)15-7-9-16(10-8-15)21(2,3)4/h7-10,13,17H,5-6,11-12H2,1-4H3
InChIKeyCWTFFAIHUQWSNS-UHFFFAOYSA-N
XLogP3.41
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3,4-difluorophenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908522
[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 91908519
(3,5-dimethoxyphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91919255
(4-chlorophenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757372
(4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908548
(2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757441
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150086
N-[3-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 91892133
(4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121190591
(3,5-dimethylphenyl)-[(3R)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757419
(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757450
(2,5-difluorophenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757455

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (CID 91908512) is (4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is Cc1noc(-c2cn(C3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)C3)nn2)n1.
What is the InChIKey of (4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is CWTFFAIHUQWSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14-22-19(29-24-14)18-13-27(25-23-18)17-6-5-11-26(12-17)20(28)15-7-9-16(10-8-15)21(2,3)4/h7-10,13,17H,5-6,11-12H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
(4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 394.48 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91908512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).