3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole

C25H23N3OS — CID 127025575

IUPAC3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1ccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)cc1
InChIInChI=1S/C25H23N3OS/c1-2-3-6-17-9-11-18(12-10-17)22-13-14-23(30-22)25-27-24(29-28-25)15-19-16-26-21-8-5-4-7-20(19)21/h4-5,7-14,16,26H,2-3,6,15H2,1H3
InChIKeyDWEBGRFLJHYEAN-UHFFFAOYSA-N
MW413.55 g/mol
LogP6.88
Rot. Bonds7

About 3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole

3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 127025575) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID127025575
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole
SMILESCCCCc1ccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)cc1
InChIInChI=1S/C25H23N3OS/c1-2-3-6-17-9-11-18(12-10-17)22-13-14-23(30-22)25-27-24(29-28-25)15-19-16-26-21-8-5-4-7-20(19)21/h4-5,7-14,16,26H,2-3,6,15H2,1H3
InChIKeyDWEBGRFLJHYEAN-UHFFFAOYSA-N
XLogP6.88
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole (CID 127025575) is 3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole is CCCCc1ccc(-c2ccc(-c3noc(Cc4c[nH]c5ccccc45)n3)s2)cc1.
What is the InChIKey of 3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is DWEBGRFLJHYEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-2-3-6-17-9-11-18(12-10-17)22-13-14-23(30-22)25-27-24(29-28-25)15-19-16-26-21-8-5-4-7-20(19)21/h4-5,7-14,16,26H,2-3,6,15H2,1H3.
What are the key properties of 3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole?
3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 413.55 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-butylphenyl)thiophen-2-yl]-5-(1H-indol-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 127025575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).