3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole

C21H30N4O — CID 67801451

IUPAC3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole
SMILESCCCCN1CCC(CC2(c3cn(C)c4ccccc34)N=CON2)CC1
InChIInChI=1S/C21H30N4O/c1-3-4-11-25-12-9-17(10-13-25)14-21(22-16-26-23-21)19-15-24(2)20-8-6-5-7-18(19)20/h5-8,15-17,23H,3-4,9-14H2,1-2H3
InChIKeyKUMUXADKGFXNLG-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.80
Rot. Bonds6

About 3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole

3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole (PubChem CID 67801451) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole
PubChem CID67801451
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole
SMILESCCCCN1CCC(CC2(c3cn(C)c4ccccc34)N=CON2)CC1
InChIInChI=1S/C21H30N4O/c1-3-4-11-25-12-9-17(10-13-25)14-21(22-16-26-23-21)19-15-24(2)20-8-6-5-7-18(19)20/h5-8,15-17,23H,3-4,9-14H2,1-2H3
InChIKeyKUMUXADKGFXNLG-UHFFFAOYSA-N
XLogP3.80
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole?
The IUPAC name of 3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole (CID 67801451) is 3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole is CCCCN1CCC(CC2(c3cn(C)c4ccccc34)N=CON2)CC1.
What is the InChIKey of 3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole?
The InChIKey is KUMUXADKGFXNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-3-4-11-25-12-9-17(10-13-25)14-21(22-16-26-23-21)19-15-24(2)20-8-6-5-7-18(19)20/h5-8,15-17,23H,3-4,9-14H2,1-2H3.
What are the key properties of 3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole?
3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole has a molecular weight of 354.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butylpiperidin-4-yl)methyl]-3-(1-methylindol-3-yl)-2H-1,2,4-oxadiazole is sourced from PubChem (CID 67801451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).