2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid

C26H26N6O4 — CID 70893733

IUPAC2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C26H26N6O4/c1-2-21(26(34)35)31-13-15-32(16-14-31)24-25(28-12-11-27-24)36-18-9-7-17(8-10-18)22(33)23-29-19-5-3-4-6-20(19)30-23/h3-12,21H,2,13-16H2,1H3,(H,29,30)(H,34,35)
InChIKeyRCIXJLCRAKWPHU-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.36
Rot. Bonds8

About 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid

2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid (PubChem CID 70893733) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid
PubChem CID70893733
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Name2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C26H26N6O4/c1-2-21(26(34)35)31-13-15-32(16-14-31)24-25(28-12-11-27-24)36-18-9-7-17(8-10-18)22(33)23-29-19-5-3-4-6-20(19)30-23/h3-12,21H,2,13-16H2,1H3,(H,29,30)(H,34,35)
InChIKeyRCIXJLCRAKWPHU-UHFFFAOYSA-N
XLogP3.36
TPSA124.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid?
The IUPAC name of 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid (CID 70893733) is 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid is CCC(C(=O)O)N1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid?
The InChIKey is RCIXJLCRAKWPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-2-21(26(34)35)31-13-15-32(16-14-31)24-25(28-12-11-27-24)36-18-9-7-17(8-10-18)22(33)23-29-19-5-3-4-6-20(19)30-23/h3-12,21H,2,13-16H2,1H3,(H,29,30)(H,34,35).
What are the key properties of 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid?
2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid has a molecular weight of 486.53 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 70893733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).