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

C26H26N6O4 — CID 59351235

IUPACethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C26H26N6O4/c1-2-35-22(33)17-31-13-15-32(16-14-31)25-26(28-12-11-27-25)36-19-9-7-18(8-10-19)23(34)24-29-20-5-3-4-6-21(20)30-24/h3-12H,2,13-17H2,1H3,(H,29,30)
InChIKeyCKXZBMOIYNDXRY-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.06
Rot. Bonds8

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

ethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate (PubChem CID 59351235) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate
PubChem CID59351235
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Nameethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C26H26N6O4/c1-2-35-22(33)17-31-13-15-32(16-14-31)25-26(28-12-11-27-25)36-19-9-7-18(8-10-19)23(34)24-29-20-5-3-4-6-21(20)30-24/h3-12H,2,13-17H2,1H3,(H,29,30)
InChIKeyCKXZBMOIYNDXRY-UHFFFAOYSA-N
XLogP3.06
TPSA113.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate (CID 59351235) is ethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate?
The InChIKey is CKXZBMOIYNDXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-2-35-22(33)17-31-13-15-32(16-14-31)25-26(28-12-11-27-25)36-19-9-7-18(8-10-19)23(34)24-29-20-5-3-4-6-21(20)30-24/h3-12H,2,13-17H2,1H3,(H,29,30).
What are the key properties of ethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate has a molecular weight of 486.53 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 59351235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).