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

C30H33FN6O2S — CID 118463593

IUPAC3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1nccs1)c1ccc2nc(N3CCC(N4CCOCC4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C30H33FN6O2S/c31-23-6-3-21(4-7-23)28-29(37-13-9-24(10-14-37)36-15-17-39-18-16-36)35-25-8-5-22(20-26(25)34-28)30(38)33-11-1-2-27-32-12-19-40-27/h3-8,12,19-20,24H,1-2,9-11,13-18H2,(H,33,38)
InChIKeyPPEHSNBILXZAKK-UHFFFAOYSA-N
MW560.70 g/mol
LogP4.56
Rot. Bonds8

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

3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide (PubChem CID 118463593) has the molecular formula C30H33FN6O2S and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide
PubChem CID118463593
Molecular FormulaC30H33FN6O2S
Molecular Weight560.70 g/mol
Exact Mass560.24
IUPAC Name3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide
SMILESO=C(NCCCc1nccs1)c1ccc2nc(N3CCC(N4CCOCC4)CC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C30H33FN6O2S/c31-23-6-3-21(4-7-23)28-29(37-13-9-24(10-14-37)36-15-17-39-18-16-36)35-25-8-5-22(20-26(25)34-28)30(38)33-11-1-2-27-32-12-19-40-27/h3-8,12,19-20,24H,1-2,9-11,13-18H2,(H,33,38)
InChIKeyPPEHSNBILXZAKK-UHFFFAOYSA-N
XLogP4.56
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide (CID 118463593) is 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide is O=C(NCCCc1nccs1)c1ccc2nc(N3CCC(N4CCOCC4)CC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide?
The InChIKey is PPEHSNBILXZAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2S/c31-23-6-3-21(4-7-23)28-29(37-13-9-24(10-14-37)36-15-17-39-18-16-36)35-25-8-5-22(20-26(25)34-28)30(38)33-11-1-2-27-32-12-19-40-27/h3-8,12,19-20,24H,1-2,9-11,13-18H2,(H,33,38).
What are the key properties of 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide?
3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide has a molecular weight of 560.70 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(1,3-thiazol-2-yl)propyl]quinoxaline-6-carboxamide is sourced from PubChem (CID 118463593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).