2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole

C25H23N5O — CID 122447581

IUPAC2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole
SMILESc1ccc(CN2CCN(c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)CC2)cc1
InChIInChI=1S/C25H23N5O/c1-2-6-18(7-3-1)17-29-12-14-30(15-13-29)19-10-11-22-23(16-19)31-25(28-22)24-26-20-8-4-5-9-21(20)27-24/h1-11,16H,12-15,17H2,(H,26,27)
InChIKeyMPBGCBOFNNKSGE-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.69
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole

2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole (PubChem CID 122447581) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole
PubChem CID122447581
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole
SMILESc1ccc(CN2CCN(c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)CC2)cc1
InChIInChI=1S/C25H23N5O/c1-2-6-18(7-3-1)17-29-12-14-30(15-13-29)19-10-11-22-23(16-19)31-25(28-22)24-26-20-8-4-5-9-21(20)27-24/h1-11,16H,12-15,17H2,(H,26,27)
InChIKeyMPBGCBOFNNKSGE-UHFFFAOYSA-N
XLogP4.69
TPSA61.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole (CID 122447581) is 2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole is c1ccc(CN2CCN(c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)CC2)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole?
The InChIKey is MPBGCBOFNNKSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-2-6-18(7-3-1)17-29-12-14-30(15-13-29)19-10-11-22-23(16-19)31-25(28-22)24-26-20-8-4-5-9-21(20)27-24/h1-11,16H,12-15,17H2,(H,26,27).
What are the key properties of 2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole?
2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole has a molecular weight of 409.49 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-6-(4-benzylpiperazin-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 122447581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).