propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate

C18H23ClN4O4 — CID 91294813

IUPACpropan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(OC(C)c2nc(-c3ccc(Cl)nc3)no2)CC1
InChIInChI=1S/C18H23ClN4O4/c1-11(2)25-18(24)23-8-6-14(7-9-23)26-12(3)17-21-16(22-27-17)13-4-5-15(19)20-10-13/h4-5,10-12,14H,6-9H2,1-3H3
InChIKeyIJQDEEFNCZIGML-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.87
Rot. Bonds5

About propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate

propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate (PubChem CID 91294813) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
PubChem CID91294813
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Namepropan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(OC(C)c2nc(-c3ccc(Cl)nc3)no2)CC1
InChIInChI=1S/C18H23ClN4O4/c1-11(2)25-18(24)23-8-6-14(7-9-23)26-12(3)17-21-16(22-27-17)13-4-5-15(19)20-10-13/h4-5,10-12,14H,6-9H2,1-3H3
InChIKeyIJQDEEFNCZIGML-UHFFFAOYSA-N
XLogP3.87
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[(1R)-1-[3-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 46917188
tert-butyl 4-[1-[3-(2-methyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 74337457
4-methylbenzenesulfonic acid;propan-2-yl 4-[(1R)-1-[3-[2-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 46917224
tert-butyl 4-[1-[3-(3-fluoro-4-sulfamoylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 24863006
tert-butyl 4-[(1S)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate
CID 24862850
propan-2-yl 4-[[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]piperidine-1-carboxylate
CID 58022689
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl 6-chloropyridine-3-carboxylate
CID 55546930
propan-2-yl 4-[(1S)-1-(2-chloropyrimidin-5-yl)oxyethyl]piperidine-1-carboxylate
CID 154077034
propan-2-yl 4-benzoyloxypiperidine-1-carboxylate
CID 143813196
2-methyl-1-[(3S)-3-[[5-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]propan-1-one
CID 163467478
tert-butyl [4-[1-[3-(4-carbamoyl-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate
CID 70376020
tert-butyl [4-[(1R)-1-[3-(3-fluoro-4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidin-1-yl] carbonate
CID 70376054

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate (CID 91294813) is propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(OC(C)c2nc(-c3ccc(Cl)nc3)no2)CC1.
What is the InChIKey of propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
The InChIKey is IJQDEEFNCZIGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4/c1-11(2)25-18(24)23-8-6-14(7-9-23)26-12(3)17-21-16(22-27-17)13-4-5-15(19)20-10-13/h4-5,10-12,14H,6-9H2,1-3H3.
What are the key properties of propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate?
propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate has a molecular weight of 394.86 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-[3-(6-chloro-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 91294813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).