ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate

C23H26N4O3S — CID 655826

IUPACethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26N4O3S/c1-2-30-22(29)17-31-23-24-19-10-6-7-11-20(19)27(23)16-21(28)26-14-12-25(13-15-26)18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3
InChIKeyQDLFHAVEHPLVBX-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.04
Rot. Bonds7

About ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate

ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate (PubChem CID 655826) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate
PubChem CID655826
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Nameethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H26N4O3S/c1-2-30-22(29)17-31-23-24-19-10-6-7-11-20(19)27(23)16-21(28)26-14-12-25(13-15-26)18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3
InChIKeyQDLFHAVEHPLVBX-UHFFFAOYSA-N
XLogP3.04
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate (CID 655826) is ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate is CCOC(=O)CSc1nc2ccccc2n1CC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate?
The InChIKey is QDLFHAVEHPLVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-2-30-22(29)17-31-23-24-19-10-6-7-11-20(19)27(23)16-21(28)26-14-12-25(13-15-26)18-8-4-3-5-9-18/h3-11H,2,12-17H2,1H3.
What are the key properties of ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate?
ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate has a molecular weight of 438.55 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 655826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).