[3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C21H30N6O2 — CID 53175315

IUPAC[3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2nc(-c3ccnc(N4CCCCCC4)c3)no2)CC1
InChIInChI=1S/C21H30N6O2/c1-16(2)25-11-13-27(14-12-25)21(28)20-23-19(24-29-20)17-7-8-22-18(15-17)26-9-5-3-4-6-10-26/h7-8,15-16H,3-6,9-14H2,1-2H3
InChIKeyWGNAZYUBWQXLLM-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.68
Rot. Bonds4

About [3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 53175315) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID53175315
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name[3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2nc(-c3ccnc(N4CCCCCC4)c3)no2)CC1
InChIInChI=1S/C21H30N6O2/c1-16(2)25-11-13-27(14-12-25)21(28)20-23-19(24-29-20)17-7-8-22-18(15-17)26-9-5-3-4-6-10-26/h7-8,15-16H,3-6,9-14H2,1-2H3
InChIKeyWGNAZYUBWQXLLM-UHFFFAOYSA-N
XLogP2.68
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

[3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 53175194
[3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53175202
(4-cyclohexylpiperazin-1-yl)-[3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]methanone
CID 53175169
N-[(1R)-1-phenylethyl]-3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazole-5-carboxamide
CID 95103431
[3-[2-(4-methylpiperidin-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53175259
N-cycloheptyl-3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175164
3-[2-(azepan-1-yl)-4-pyridinyl]-N-cyclohexyl-1,2,4-oxadiazole-5-carboxamide
CID 53175294
N-(2-methoxyethyl)-3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175171
N-[(5-methylfuran-2-yl)methyl]-3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175176
3-[2-(azepan-1-yl)-4-pyridinyl]-N-[(5-methylfuran-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53175304
(4-methylphenyl)-[4-[3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole-5-carbonyl]piperazin-1-yl]methanone
CID 50827747
3-[2-(azepan-1-yl)-4-pyridinyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175290

Frequently Asked Questions

What is the IUPAC name of [3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 53175315) is [3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2nc(-c3ccnc(N4CCCCCC4)c3)no2)CC1.
What is the InChIKey of [3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is WGNAZYUBWQXLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-16(2)25-11-13-27(14-12-25)21(28)20-23-19(24-29-20)17-7-8-22-18(15-17)26-9-5-3-4-6-10-26/h7-8,15-16H,3-6,9-14H2,1-2H3.
What are the key properties of [3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 398.51 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(azepan-1-yl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53175315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).