[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone

C31H25N5O3 — CID 172894617

IUPAC[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccc(-c3ccc4cc(O)ccc4c3)cc2)on1)N1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C31H25N5O3/c37-25-12-11-23-17-22(9-10-24(23)18-25)20-5-7-21(8-6-20)29-19-28(34-39-29)30(38)35-13-15-36(16-14-35)31-32-26-3-1-2-4-27(26)33-31/h1-12,17-19,37H,13-16H2,(H,32,33)
InChIKeyDOFBXPMCEUSRJN-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.71
Rot. Bonds4

About [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone

[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone (PubChem CID 172894617) has the molecular formula C31H25N5O3 and a molecular weight of 515.57 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone
PubChem CID172894617
Molecular FormulaC31H25N5O3
Molecular Weight515.57 g/mol
Exact Mass515.20
IUPAC Name[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(-c2ccc(-c3ccc4cc(O)ccc4c3)cc2)on1)N1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C31H25N5O3/c37-25-12-11-23-17-22(9-10-24(23)18-25)20-5-7-21(8-6-20)29-19-28(34-39-29)30(38)35-13-15-36(16-14-35)31-32-26-3-1-2-4-27(26)33-31/h1-12,17-19,37H,13-16H2,(H,32,33)
InChIKeyDOFBXPMCEUSRJN-UHFFFAOYSA-N
XLogP5.71
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone (CID 172894617) is [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone is O=C(c1cc(-c2ccc(-c3ccc4cc(O)ccc4c3)cc2)on1)N1CCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is DOFBXPMCEUSRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3/c37-25-12-11-23-17-22(9-10-24(23)18-25)20-5-7-21(8-6-20)29-19-28(34-39-29)30(38)35-13-15-36(16-14-35)31-32-26-3-1-2-4-27(26)33-31/h1-12,17-19,37H,13-16H2,(H,32,33).
What are the key properties of [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone?
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 515.57 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)piperazin-1-yl]-[5-[4-(6-hydroxynaphthalen-2-yl)phenyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 172894617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).