(4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone

C21H26N6O3 — CID 91891877

IUPAC(4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(n3cc(-c4nc(C(C)C)no4)nn3)CC2)c(C)c1
InChIInChI=1S/C21H26N6O3/c1-13(2)19-22-20(30-24-19)18-12-27(25-23-18)15-7-9-26(10-8-15)21(28)17-6-5-16(29-4)11-14(17)3/h5-6,11-13,15H,7-10H2,1-4H3
InChIKeyVHGKVSOJLCCHCN-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.25
Rot. Bonds5

About (4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone

(4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 91891877) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is (4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID91891877
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name(4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(n3cc(-c4nc(C(C)C)no4)nn3)CC2)c(C)c1
InChIInChI=1S/C21H26N6O3/c1-13(2)19-22-20(30-24-19)18-12-27(25-23-18)15-7-9-26(10-8-15)21(28)17-6-5-16(29-4)11-14(17)3/h5-6,11-13,15H,7-10H2,1-4H3
InChIKeyVHGKVSOJLCCHCN-UHFFFAOYSA-N
XLogP3.25
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-methoxy-2-methylphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91892032
(4-methoxyphenyl)-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757698
(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
furan-3-yl-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891862
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
(2,4-dimethylphenyl)-[(3R)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757441
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
(3-chlorophenyl)-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757687
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
[4-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 91891985
[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 91892242
[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-quinolin-2-ylmethanone
CID 99757664

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (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) is (4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCC(n3cc(-c4nc(C(C)C)no4)nn3)CC2)c(C)c1.
What is the InChIKey of (4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is VHGKVSOJLCCHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-13(2)19-22-20(30-24-19)18-12-27(25-23-18)15-7-9-26(10-8-15)21(28)17-6-5-16(29-4)11-14(17)3/h5-6,11-13,15H,7-10H2,1-4H3.
What are the key properties of (4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone?
(4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 410.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 91891877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).