3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole

C14H21N5O — CID 56715074

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole
SMILESCN1CCN(Cc2noc(CCn3cccc3)n2)CC1
InChIInChI=1S/C14H21N5O/c1-17-8-10-19(11-9-17)12-13-15-14(20-16-13)4-7-18-5-2-3-6-18/h2-3,5-6H,4,7-12H2,1H3
InChIKeyDTUSWOSWBRSRHT-UHFFFAOYSA-N
MW275.36 g/mol
LogP0.86
Rot. Bonds5

About 3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole

3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole (PubChem CID 56715074) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole
PubChem CID56715074
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole
SMILESCN1CCN(Cc2noc(CCn3cccc3)n2)CC1
InChIInChI=1S/C14H21N5O/c1-17-8-10-19(11-9-17)12-13-15-14(20-16-13)4-7-18-5-2-3-6-18/h2-3,5-6H,4,7-12H2,1H3
InChIKeyDTUSWOSWBRSRHT-UHFFFAOYSA-N
XLogP0.86
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole (CID 56715074) is 3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole is CN1CCN(Cc2noc(CCn3cccc3)n2)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole?
The InChIKey is DTUSWOSWBRSRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-17-8-10-19(11-9-17)12-13-15-14(20-16-13)4-7-18-5-2-3-6-18/h2-3,5-6H,4,7-12H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole?
3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole has a molecular weight of 275.36 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-5-(2-pyrrol-1-ylethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 56715074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).