5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

C15H19BrN4OS — CID 120959413

IUPAC5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCC(Sc1ccc(Br)cc1)c1nc(C2CNCCN2C)no1
InChIInChI=1S/C15H19BrN4OS/c1-10(22-12-5-3-11(16)4-6-12)15-18-14(19-21-15)13-9-17-7-8-20(13)2/h3-6,10,13,17H,7-9H2,1-2H3
InChIKeyJAPDAPRTCBYUGE-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.26
Rot. Bonds4

About 5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole

5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (PubChem CID 120959413) has the molecular formula C15H19BrN4OS and a molecular weight of 383.32 g/mol. Its IUPAC name is 5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
PubChem CID120959413
Molecular FormulaC15H19BrN4OS
Molecular Weight383.32 g/mol
Exact Mass382.05
IUPAC Name5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
SMILESCC(Sc1ccc(Br)cc1)c1nc(C2CNCCN2C)no1
InChIInChI=1S/C15H19BrN4OS/c1-10(22-12-5-3-11(16)4-6-12)15-18-14(19-21-15)13-9-17-7-8-20(13)2/h3-6,10,13,17H,7-9H2,1-2H3
InChIKeyJAPDAPRTCBYUGE-UHFFFAOYSA-N
XLogP3.26
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole (CID 120959413) is 5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is CC(Sc1ccc(Br)cc1)c1nc(C2CNCCN2C)no1.
What is the InChIKey of 5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
The InChIKey is JAPDAPRTCBYUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4OS/c1-10(22-12-5-3-11(16)4-6-12)15-18-14(19-21-15)13-9-17-7-8-20(13)2/h3-6,10,13,17H,7-9H2,1-2H3.
What are the key properties of 5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole?
5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole has a molecular weight of 383.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromophenyl)sulfanylethyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120959413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).