3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

C17H22N6OS — CID 78848866

IUPAC3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CN2CCN(c3ncnc4sccc34)CC2)n1
InChIInChI=1S/C17H22N6OS/c1-2-3-4-14-20-15(24-21-14)11-22-6-8-23(9-7-22)16-13-5-10-25-17(13)19-12-18-16/h5,10,12H,2-4,6-9,11H2,1H3
InChIKeyVLZJMHMJPIMSMQ-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.74
Rot. Bonds6

About 3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole

3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 78848866) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID78848866
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC Name3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CN2CCN(c3ncnc4sccc34)CC2)n1
InChIInChI=1S/C17H22N6OS/c1-2-3-4-14-20-15(24-21-14)11-22-6-8-23(9-7-22)16-13-5-10-25-17(13)19-12-18-16/h5,10,12H,2-4,6-9,11H2,1H3
InChIKeyVLZJMHMJPIMSMQ-UHFFFAOYSA-N
XLogP2.74
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole (CID 78848866) is 3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is CCCCc1noc(CN2CCN(c3ncnc4sccc34)CC2)n1.
What is the InChIKey of 3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is VLZJMHMJPIMSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-2-3-4-14-20-15(24-21-14)11-22-6-8-23(9-7-22)16-13-5-10-25-17(13)19-12-18-16/h5,10,12H,2-4,6-9,11H2,1H3.
What are the key properties of 3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole?
3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 358.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78848866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).