benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid

C33H36N10O6 — CID 175428115

IUPACbenzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid
SMILESCc1nnc(-c2ccc(N3CCN(C(=O)O)CC3)cn2)o1.Cc1nnc(-c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cn2)o1
InChIInChI=1S/C20H21N5O3.C13H15N5O3/c1-15-22-23-19(28-15)18-8-7-17(13-21-18)24-9-11-25(12-10-24)20(26)27-14-16-5-3-2-4-6-16;1-9-15-16-12(21-9)11-3-2-10(8-14-11)17-4-6-18(7-5-17)13(19)20/h2-8,13H,9-12,14H2,1H3;2-3,8H,4-7H2,1H3,(H,19,20)
InChIKeyYIVMCDOGCTXOMY-UHFFFAOYSA-N
MW668.72 g/mol
LogP4.14
Rot. Bonds6

About benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid

benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 175428115) has the molecular formula C33H36N10O6 and a molecular weight of 668.72 g/mol. Its IUPAC name is benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Namebenzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid
PubChem CID175428115
Molecular FormulaC33H36N10O6
Molecular Weight668.72 g/mol
Exact Mass668.28
IUPAC Namebenzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid
SMILESCc1nnc(-c2ccc(N3CCN(C(=O)O)CC3)cn2)o1.Cc1nnc(-c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cn2)o1
InChIInChI=1S/C20H21N5O3.C13H15N5O3/c1-15-22-23-19(28-15)18-8-7-17(13-21-18)24-9-11-25(12-10-24)20(26)27-14-16-5-3-2-4-6-16;1-9-15-16-12(21-9)11-3-2-10(8-14-11)17-4-6-18(7-5-17)13(19)20/h2-8,13H,9-12,14H2,1H3;2-3,8H,4-7H2,1H3,(H,19,20)
InChIKeyYIVMCDOGCTXOMY-UHFFFAOYSA-N
XLogP4.14
TPSA180.18 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.72
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid (CID 175428115) is benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid is Cc1nnc(-c2ccc(N3CCN(C(=O)O)CC3)cn2)o1.Cc1nnc(-c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cn2)o1.
What is the InChIKey of benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is YIVMCDOGCTXOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3.C13H15N5O3/c1-15-22-23-19(28-15)18-8-7-17(13-21-18)24-9-11-25(12-10-24)20(26)27-14-16-5-3-2-4-6-16;1-9-15-16-12(21-9)11-3-2-10(8-14-11)17-4-6-18(7-5-17)13(19)20/h2-8,13H,9-12,14H2,1H3;2-3,8H,4-7H2,1H3,(H,19,20).
What are the key properties of benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid?
benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 668.72 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylate;4-[6-(5-methyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175428115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).