tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate

C19H26N4O3 — CID 143307936

IUPACtert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCCN(c2noc(-c3cccnc3)n2)CC1
InChIInChI=1S/C19H26N4O3/c1-19(2,3)25-16(24)12-14-6-5-10-23(11-8-14)18-21-17(26-22-18)15-7-4-9-20-13-15/h4,7,9,13-14H,5-6,8,10-12H2,1-3H3
InChIKeyOHQICQLRPDRACZ-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate

tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate (PubChem CID 143307936) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate
PubChem CID143307936
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nametert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCCN(c2noc(-c3cccnc3)n2)CC1
InChIInChI=1S/C19H26N4O3/c1-19(2,3)25-16(24)12-14-6-5-10-23(11-8-14)18-21-17(26-22-18)15-7-4-9-20-13-15/h4,7,9,13-14H,5-6,8,10-12H2,1-3H3
InChIKeyOHQICQLRPDRACZ-UHFFFAOYSA-N
XLogP3.47
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]acetate
CID 171697727
[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 133481699
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
CID 166471893
CID 166471893
(1-methylpyrrol-2-yl)-[(3R)-3-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)ethyl]piperidin-1-yl]methanone
CID 164633250
tert-butyl 4-[[5-(2-pyridin-3-ylethenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-1-carboxylate
CID 66673641
tert-butyl 2-[1-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)piperidin-4-yl]acetate
CID 161233827
2-cyclopentyl-1-[(2R)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 95110779
3-(4-ethylazepan-1-yl)pyridine-4-carboxylic acid
CID 113269749
tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate
CID 158627414
3-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-5-pyridin-3-yl-1,2,4-oxadiazole
CID 91907991
1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)propan-1-ol
CID 103096254

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate (CID 143307936) is tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate is CC(C)(C)OC(=O)CC1CCCN(c2noc(-c3cccnc3)n2)CC1.
What is the InChIKey of tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate?
The InChIKey is OHQICQLRPDRACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-19(2,3)25-16(24)12-14-6-5-10-23(11-8-14)18-21-17(26-22-18)15-7-4-9-20-13-15/h4,7,9,13-14H,5-6,8,10-12H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate?
tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate has a molecular weight of 358.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)azepan-4-yl]acetate is sourced from PubChem (CID 143307936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).