ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol

C27H31N5S — CID 145185016

IUPACethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol
SMILESCC.Sc1ccc(-c2cc(NC(c3cccnc3)C3CCNCC3)cc3nccnc23)cc1
InChIInChI=1S/C25H25N5S.C2H6/c31-21-5-3-17(4-6-21)22-14-20(15-23-25(22)29-13-12-28-23)30-24(18-7-10-26-11-8-18)19-2-1-9-27-16-19;1-2/h1-6,9,12-16,18,24,26,30-31H,7-8,10-11H2;1-2H3
InChIKeyGIDWYDCKOHUFBD-UHFFFAOYSA-N
MW457.65 g/mol
LogP6.16
Rot. Bonds5

About ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol

ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol (PubChem CID 145185016) has the molecular formula C27H31N5S and a molecular weight of 457.65 g/mol. Its IUPAC name is ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol.

Molecular Properties

Compound Nameethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol
PubChem CID145185016
Molecular FormulaC27H31N5S
Molecular Weight457.65 g/mol
Exact Mass457.23
IUPAC Nameethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol
SMILESCC.Sc1ccc(-c2cc(NC(c3cccnc3)C3CCNCC3)cc3nccnc23)cc1
InChIInChI=1S/C25H25N5S.C2H6/c31-21-5-3-17(4-6-21)22-14-20(15-23-25(22)29-13-12-28-23)30-24(18-7-10-26-11-8-18)19-2-1-9-27-16-19;1-2/h1-6,9,12-16,18,24,26,30-31H,7-8,10-11H2;1-2H3
InChIKeyGIDWYDCKOHUFBD-UHFFFAOYSA-N
XLogP6.16
TPSA62.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.65
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol?
The IUPAC name of ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol (CID 145185016) is ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol.
What is the SMILES notation for ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol?
The canonical SMILES for ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol is CC.Sc1ccc(-c2cc(NC(c3cccnc3)C3CCNCC3)cc3nccnc23)cc1.
What is the InChIKey of ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol?
The InChIKey is GIDWYDCKOHUFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5S.C2H6/c31-21-5-3-17(4-6-21)22-14-20(15-23-25(22)29-13-12-28-23)30-24(18-7-10-26-11-8-18)19-2-1-9-27-16-19;1-2/h1-6,9,12-16,18,24,26,30-31H,7-8,10-11H2;1-2H3.
What are the key properties of ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol?
ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol has a molecular weight of 457.65 g/mol, XLogP of 6.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol is sourced from PubChem (CID 145185016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).