2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one

C17H18FN3OS — CID 72908521

IUPAC2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one
SMILESCCc1nc(CCNCc2cc(=O)c3cc(F)ccc3[nH]2)cs1
InChIInChI=1S/C17H18FN3OS/c1-2-17-21-12(10-23-17)5-6-19-9-13-8-16(22)14-7-11(18)3-4-15(14)20-13/h3-4,7-8,10,19H,2,5-6,9H2,1H3,(H,20,22)
InChIKeySFJMSVZOYBETDT-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.02
Rot. Bonds6

About 2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one

2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one (PubChem CID 72908521) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one
PubChem CID72908521
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one
SMILESCCc1nc(CCNCc2cc(=O)c3cc(F)ccc3[nH]2)cs1
InChIInChI=1S/C17H18FN3OS/c1-2-17-21-12(10-23-17)5-6-19-9-13-8-16(22)14-7-11(18)3-4-15(14)20-13/h3-4,7-8,10,19H,2,5-6,9H2,1H3,(H,20,22)
InChIKeySFJMSVZOYBETDT-UHFFFAOYSA-N
XLogP3.02
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one?
The IUPAC name of 2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one (CID 72908521) is 2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one.
What is the SMILES notation for 2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one?
The canonical SMILES for 2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one is CCc1nc(CCNCc2cc(=O)c3cc(F)ccc3[nH]2)cs1.
What is the InChIKey of 2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one?
The InChIKey is SFJMSVZOYBETDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-2-17-21-12(10-23-17)5-6-19-9-13-8-16(22)14-7-11(18)3-4-15(14)20-13/h3-4,7-8,10,19H,2,5-6,9H2,1H3,(H,20,22).
What are the key properties of 2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one?
2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one has a molecular weight of 331.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methyl]-6-fluoro-1H-quinolin-4-one is sourced from PubChem (CID 72908521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).