5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

C17H26N4O2 — CID 99927931

IUPAC5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc([C@@H](C)CCN2CCN(Cc3noc(C)n3)CC2)o1
InChIInChI=1S/C17H26N4O2/c1-13(16-5-4-14(2)22-16)6-7-20-8-10-21(11-9-20)12-17-18-15(3)23-19-17/h4-5,13H,6-12H2,1-3H3/t13-/m0/s1
InChIKeyVFZKCZXNLDPEKJ-ZDUSSCGKSA-N
MW318.42 g/mol
LogP2.59
Rot. Bonds6

About 5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole

5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 99927931) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID99927931
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1ccc([C@@H](C)CCN2CCN(Cc3noc(C)n3)CC2)o1
InChIInChI=1S/C17H26N4O2/c1-13(16-5-4-14(2)22-16)6-7-20-8-10-21(11-9-20)12-17-18-15(3)23-19-17/h4-5,13H,6-12H2,1-3H3/t13-/m0/s1
InChIKeyVFZKCZXNLDPEKJ-ZDUSSCGKSA-N
XLogP2.59
TPSA58.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole (CID 99927931) is 5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is Cc1ccc([C@@H](C)CCN2CCN(Cc3noc(C)n3)CC2)o1.
What is the InChIKey of 5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is VFZKCZXNLDPEKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-13(16-5-4-14(2)22-16)6-7-20-8-10-21(11-9-20)12-17-18-15(3)23-19-17/h4-5,13H,6-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole?
5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 318.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[4-[(3S)-3-(5-methylfuran-2-yl)butyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99927931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).