3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide

C26H26FN5O2S — CID 118453943

IUPAC3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1nccs1)c1ccc2nc(N3CCC(O)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H26FN5O2S/c27-19-6-3-17(4-7-19)24-25(32-13-9-20(33)10-14-32)31-21-8-5-18(16-22(21)30-24)26(34)29-11-1-2-23-28-12-15-35-23/h3-8,12,15-16,20,33H,1-2,9-11,13-14H2,(H,29,34)
InChIKeyYVRSCOVHQVBHOH-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.22
Rot. Bonds7

About 3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide

3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118453943) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118453943
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1nccs1)c1ccc2nc(N3CCC(O)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H26FN5O2S/c27-19-6-3-17(4-7-19)24-25(32-13-9-20(33)10-14-32)31-21-8-5-18(16-22(21)30-24)26(34)29-11-1-2-23-28-12-15-35-23/h3-8,12,15-16,20,33H,1-2,9-11,13-14H2,(H,29,34)
InChIKeyYVRSCOVHQVBHOH-UHFFFAOYSA-N
XLogP4.22
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118453943) is 3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1nccs1)c1ccc2nc(N3CCC(O)CC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is YVRSCOVHQVBHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c27-19-6-3-17(4-7-19)24-25(32-13-9-20(33)10-14-32)31-21-8-5-18(16-22(21)30-24)26(34)29-11-1-2-23-28-12-15-35-23/h3-8,12,15-16,20,33H,1-2,9-11,13-14H2,(H,29,34).
What are the key properties of 3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118453943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).