3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole

C25H17N5O2S — CID 155968798

IUPAC3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
SMILESc1ccc(OCc2ncc(-c3nc(-c4ccc(-c5nc6ccccc6[nH]5)cc4)no3)s2)cc1
InChIInChI=1S/C25H17N5O2S/c1-2-6-18(7-3-1)31-15-22-26-14-21(33-22)25-29-24(30-32-25)17-12-10-16(11-13-17)23-27-19-8-4-5-9-20(19)28-23/h1-14H,15H2,(H,27,28)
InChIKeyQSLXQMSXUJNWLV-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.98
Rot. Bonds6

About 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole

3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole (PubChem CID 155968798) has the molecular formula C25H17N5O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
PubChem CID155968798
Molecular FormulaC25H17N5O2S
Molecular Weight451.51 g/mol
Exact Mass451.11
IUPAC Name3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole
SMILESc1ccc(OCc2ncc(-c3nc(-c4ccc(-c5nc6ccccc6[nH]5)cc4)no3)s2)cc1
InChIInChI=1S/C25H17N5O2S/c1-2-6-18(7-3-1)31-15-22-26-14-21(33-22)25-29-24(30-32-25)17-12-10-16(11-13-17)23-27-19-8-4-5-9-20(19)28-23/h1-14H,15H2,(H,27,28)
InChIKeyQSLXQMSXUJNWLV-UHFFFAOYSA-N
XLogP5.98
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole (CID 155968798) is 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole is c1ccc(OCc2ncc(-c3nc(-c4ccc(-c5nc6ccccc6[nH]5)cc4)no3)s2)cc1.
What is the InChIKey of 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole?
The InChIKey is QSLXQMSXUJNWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N5O2S/c1-2-6-18(7-3-1)31-15-22-26-14-21(33-22)25-29-24(30-32-25)17-12-10-16(11-13-17)23-27-19-8-4-5-9-20(19)28-23/h1-14H,15H2,(H,27,28).
What are the key properties of 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole?
3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole has a molecular weight of 451.51 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-benzimidazol-2-yl)phenyl]-5-[2-(phenoxymethyl)-1,3-thiazol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 155968798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).