[3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone

C32H25N5O3 — CID 155346848

IUPAC[3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(-c2nc3ccccc3[nH]2)c1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4o3)c2)CC1
InChIInChI=1S/C32H25N5O3/c38-31(23-9-5-7-21(19-23)29-33-25-11-1-2-12-26(25)34-29)36-15-17-37(18-16-36)32(39)24-10-6-8-22(20-24)30-35-27-13-3-4-14-28(27)40-30/h1-14,19-20H,15-18H2,(H,33,34)
InChIKeyVHTAROAPJXKGGE-UHFFFAOYSA-N
MW527.58 g/mol
LogP5.64
Rot. Bonds4

About [3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone

[3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone (PubChem CID 155346848) has the molecular formula C32H25N5O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone
PubChem CID155346848
Molecular FormulaC32H25N5O3
Molecular Weight527.58 g/mol
Exact Mass527.20
IUPAC Name[3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(-c2nc3ccccc3[nH]2)c1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4o3)c2)CC1
InChIInChI=1S/C32H25N5O3/c38-31(23-9-5-7-21(19-23)29-33-25-11-1-2-12-26(25)34-29)36-15-17-37(18-16-36)32(39)24-10-6-8-22(20-24)30-35-27-13-3-4-14-28(27)40-30/h1-14,19-20H,15-18H2,(H,33,34)
InChIKeyVHTAROAPJXKGGE-UHFFFAOYSA-N
XLogP5.64
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone?
The IUPAC name of [3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone (CID 155346848) is [3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone is O=C(c1cccc(-c2nc3ccccc3[nH]2)c1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4o3)c2)CC1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone?
The InChIKey is VHTAROAPJXKGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O3/c38-31(23-9-5-7-21(19-23)29-33-25-11-1-2-12-26(25)34-29)36-15-17-37(18-16-36)32(39)24-10-6-8-22(20-24)30-35-27-13-3-4-14-28(27)40-30/h1-14,19-20H,15-18H2,(H,33,34).
What are the key properties of [3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone?
[3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone has a molecular weight of 527.58 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)phenyl]-[4-[3-(1,3-benzoxazol-2-yl)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 155346848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).