[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone

C31H25N7O2 — CID 155440667

IUPAC[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone
SMILESC=C(c1cccc(-c2nc3ccccc3o2)n1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4[nH]3)n2)CC1
InChIInChI=1S/C31H25N7O2/c1-20(21-11-6-13-26(32-21)30-36-24-10-4-5-15-28(24)40-30)37-16-18-38(19-17-37)31(39)27-14-7-12-25(33-27)29-34-22-8-2-3-9-23(22)35-29/h2-15H,1,16-19H2,(H,34,35)
InChIKeyFQJCXPLYFXNIPB-UHFFFAOYSA-N
MW527.59 g/mol
LogP5.26
Rot. Bonds5

About [6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone

[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone (PubChem CID 155440667) has the molecular formula C31H25N7O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is [6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone
PubChem CID155440667
Molecular FormulaC31H25N7O2
Molecular Weight527.59 g/mol
Exact Mass527.21
IUPAC Name[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone
SMILESC=C(c1cccc(-c2nc3ccccc3o2)n1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4[nH]3)n2)CC1
InChIInChI=1S/C31H25N7O2/c1-20(21-11-6-13-26(32-21)30-36-24-10-4-5-15-28(24)40-30)37-16-18-38(19-17-37)31(39)27-14-7-12-25(33-27)29-34-22-8-2-3-9-23(22)35-29/h2-15H,1,16-19H2,(H,34,35)
InChIKeyFQJCXPLYFXNIPB-UHFFFAOYSA-N
XLogP5.26
TPSA104.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone?
The IUPAC name of [6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone (CID 155440667) is [6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone is C=C(c1cccc(-c2nc3ccccc3o2)n1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4[nH]3)n2)CC1.
What is the InChIKey of [6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone?
The InChIKey is FQJCXPLYFXNIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O2/c1-20(21-11-6-13-26(32-21)30-36-24-10-4-5-15-28(24)40-30)37-16-18-38(19-17-37)31(39)27-14-7-12-25(33-27)29-34-22-8-2-3-9-23(22)35-29/h2-15H,1,16-19H2,(H,34,35).
What are the key properties of [6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone?
[6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone has a molecular weight of 527.59 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1H-benzimidazol-2-yl)-2-pyridinyl]-[4-[1-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]ethenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 155440667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).