3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole

C15H26N4O2 — CID 126831065

IUPAC3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole
SMILESCc1noc(C2CN(CC3CCCOCC3)CCN2C)n1
InChIInChI=1S/C15H26N4O2/c1-12-16-15(21-17-12)14-11-19(7-6-18(14)2)10-13-4-3-8-20-9-5-13/h13-14H,3-11H2,1-2H3
InChIKeyMADCIYZAVFVIPT-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.48
Rot. Bonds3

About 3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole

3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole (PubChem CID 126831065) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole
PubChem CID126831065
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole
SMILESCc1noc(C2CN(CC3CCCOCC3)CCN2C)n1
InChIInChI=1S/C15H26N4O2/c1-12-16-15(21-17-12)14-11-19(7-6-18(14)2)10-13-4-3-8-20-9-5-13/h13-14H,3-11H2,1-2H3
InChIKeyMADCIYZAVFVIPT-UHFFFAOYSA-N
XLogP1.48
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole (CID 126831065) is 3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole is Cc1noc(C2CN(CC3CCCOCC3)CCN2C)n1.
What is the InChIKey of 3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole?
The InChIKey is MADCIYZAVFVIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-12-16-15(21-17-12)14-11-19(7-6-18(14)2)10-13-4-3-8-20-9-5-13/h13-14H,3-11H2,1-2H3.
What are the key properties of 3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole?
3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole has a molecular weight of 294.40 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-methyl-4-(oxepan-4-ylmethyl)piperazin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 126831065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).