methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate

C16H21N5O3 — CID 133319821

IUPACmethyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(-c3nc(C(C)C)no3)ccn2)CC1
InChIInChI=1S/C16H21N5O3/c1-11(2)14-18-15(24-19-14)12-4-5-17-13(10-12)20-6-8-21(9-7-20)16(22)23-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyLOVIBXKLNMTJDB-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.14
Rot. Bonds3

About methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate

methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 133319821) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID133319821
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Namemethyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(-c3nc(C(C)C)no3)ccn2)CC1
InChIInChI=1S/C16H21N5O3/c1-11(2)14-18-15(24-19-14)12-4-5-17-13(10-12)20-6-8-21(9-7-20)16(22)23-3/h4-5,10-11H,6-9H2,1-3H3
InChIKeyLOVIBXKLNMTJDB-UHFFFAOYSA-N
XLogP2.14
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 133319821) is methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2cc(-c3nc(C(C)C)no3)ccn2)CC1.
What is the InChIKey of methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LOVIBXKLNMTJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11(2)14-18-15(24-19-14)12-4-5-17-13(10-12)20-6-8-21(9-7-20)16(22)23-3/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate?
methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 133319821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).