5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole

C24H26N4OS — CID 16576444

IUPAC5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(CN3CCN(Cc4csc5ccccc45)CC3)n2)cc1
InChIInChI=1S/C24H26N4OS/c1-2-18-7-9-19(10-8-18)24-25-23(29-26-24)16-28-13-11-27(12-14-28)15-20-17-30-22-6-4-3-5-21(20)22/h3-10,17H,2,11-16H2,1H3
InChIKeyGPBHQZXTJJTXBY-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.83
Rot. Bonds6

About 5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole

5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole (PubChem CID 16576444) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is 5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
PubChem CID16576444
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(CN3CCN(Cc4csc5ccccc45)CC3)n2)cc1
InChIInChI=1S/C24H26N4OS/c1-2-18-7-9-19(10-8-18)24-25-23(29-26-24)16-28-13-11-27(12-14-28)15-20-17-30-22-6-4-3-5-21(20)22/h3-10,17H,2,11-16H2,1H3
InChIKeyGPBHQZXTJJTXBY-UHFFFAOYSA-N
XLogP4.83
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole (CID 16576444) is 5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole is CCc1ccc(-c2noc(CN3CCN(Cc4csc5ccccc45)CC3)n2)cc1.
What is the InChIKey of 5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole?
The InChIKey is GPBHQZXTJJTXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-2-18-7-9-19(10-8-18)24-25-23(29-26-24)16-28-13-11-27(12-14-28)15-20-17-30-22-6-4-3-5-21(20)22/h3-10,17H,2,11-16H2,1H3.
What are the key properties of 5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole?
5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole has a molecular weight of 418.57 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]methyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 16576444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).