N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide

C26H25N5O2S — CID 88961637

IUPACN-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(-c2ccc3ncc(N4CCN(SO)CC4)nc3c2)cc1
InChIInChI=1S/C26H25N5O2S/c32-26(16-19-4-2-1-3-5-19)28-22-9-6-20(7-10-22)21-8-11-23-24(17-21)29-25(18-27-23)30-12-14-31(34-33)15-13-30/h1-11,17-18,33H,12-16H2,(H,28,32)
InChIKeyYVPXGKGFRYADDJ-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.72
Rot. Bonds6

About N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide

N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide (PubChem CID 88961637) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide
PubChem CID88961637
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC NameN-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(-c2ccc3ncc(N4CCN(SO)CC4)nc3c2)cc1
InChIInChI=1S/C26H25N5O2S/c32-26(16-19-4-2-1-3-5-19)28-22-9-6-20(7-10-22)21-8-11-23-24(17-21)29-25(18-27-23)30-12-14-31(34-33)15-13-30/h1-11,17-18,33H,12-16H2,(H,28,32)
InChIKeyYVPXGKGFRYADDJ-UHFFFAOYSA-N
XLogP4.72
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide?
The IUPAC name of N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide (CID 88961637) is N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide?
The canonical SMILES for N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(-c2ccc3ncc(N4CCN(SO)CC4)nc3c2)cc1.
What is the InChIKey of N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide?
The InChIKey is YVPXGKGFRYADDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c32-26(16-19-4-2-1-3-5-19)28-22-9-6-20(7-10-22)21-8-11-23-24(17-21)29-25(18-27-23)30-12-14-31(34-33)15-13-30/h1-11,17-18,33H,12-16H2,(H,28,32).
What are the key properties of N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide?
N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide has a molecular weight of 471.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-hydroxysulfanylpiperazin-1-yl)quinoxalin-6-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 88961637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).