3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one

C22H27FN6O2S — CID 155560114

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C/C(C)=N/OC)CC3)cc21
InChIInChI=1S/C22H27FN6O2S/c1-4-28-12-16(18-13-32-22(24)25-18)21(30)15-9-17(23)20(10-19(15)28)29-7-5-27(6-8-29)11-14(2)26-31-3/h9-10,12-13H,4-8,11H2,1-3H3,(H2,24,25)/b26-14+
InChIKeyKUBMGOSYJIUZJM-VULFUBBASA-N
MW458.56 g/mol
LogP3.01
Rot. Bonds6

About 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one

3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one (PubChem CID 155560114) has the molecular formula C22H27FN6O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one
PubChem CID155560114
Molecular FormulaC22H27FN6O2S
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C/C(C)=N/OC)CC3)cc21
InChIInChI=1S/C22H27FN6O2S/c1-4-28-12-16(18-13-32-22(24)25-18)21(30)15-9-17(23)20(10-19(15)28)29-7-5-27(6-8-29)11-14(2)26-31-3/h9-10,12-13H,4-8,11H2,1-3H3,(H2,24,25)/b26-14+
InChIKeyKUBMGOSYJIUZJM-VULFUBBASA-N
XLogP3.01
TPSA88.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one (CID 155560114) is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one is CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C/C(C)=N/OC)CC3)cc21.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one?
The InChIKey is KUBMGOSYJIUZJM-VULFUBBASA-N. The full InChI is InChI=1S/C22H27FN6O2S/c1-4-28-12-16(18-13-32-22(24)25-18)21(30)15-9-17(23)20(10-19(15)28)29-7-5-27(6-8-29)11-14(2)26-31-3/h9-10,12-13H,4-8,11H2,1-3H3,(H2,24,25)/b26-14+.
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one?
3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one has a molecular weight of 458.56 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one is sourced from PubChem (CID 155560114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).