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

C21H25FN6O2S — CID 155515628

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]piperazin-1-yl]quinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C/C(C)=N/O)CC3)cc21
InChIInChI=1S/C21H25FN6O2S/c1-3-27-11-15(17-12-31-21(23)24-17)20(29)14-8-16(22)19(9-18(14)27)28-6-4-26(5-7-28)10-13(2)25-30/h8-9,11-12,30H,3-7,10H2,1-2H3,(H2,23,24)/b25-13+
InChIKeyCUGCSJOVMXOJRB-DHRITJCHSA-N
MW444.54 g/mol
LogP2.84
Rot. Bonds5

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

3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]piperazin-1-yl]quinolin-4-one (PubChem CID 155515628) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]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-hydroxyiminopropyl]piperazin-1-yl]quinolin-4-one
PubChem CID155515628
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]piperazin-1-yl]quinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C/C(C)=N/O)CC3)cc21
InChIInChI=1S/C21H25FN6O2S/c1-3-27-11-15(17-12-31-21(23)24-17)20(29)14-8-16(22)19(9-18(14)27)28-6-4-26(5-7-28)10-13(2)25-30/h8-9,11-12,30H,3-7,10H2,1-2H3,(H2,23,24)/b25-13+
InChIKeyCUGCSJOVMXOJRB-DHRITJCHSA-N
XLogP2.84
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-hydroxyiminopropyl]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-hydroxyiminopropyl]piperazin-1-yl]quinolin-4-one (CID 155515628) is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]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-hydroxyiminopropyl]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-hydroxyiminopropyl]piperazin-1-yl]quinolin-4-one is CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C/C(C)=N/O)CC3)cc21.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]piperazin-1-yl]quinolin-4-one?
The InChIKey is CUGCSJOVMXOJRB-DHRITJCHSA-N. The full InChI is InChI=1S/C21H25FN6O2S/c1-3-27-11-15(17-12-31-21(23)24-17)20(29)14-8-16(22)19(9-18(14)27)28-6-4-26(5-7-28)10-13(2)25-30/h8-9,11-12,30H,3-7,10H2,1-2H3,(H2,23,24)/b25-13+.
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]piperazin-1-yl]quinolin-4-one?
3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]piperazin-1-yl]quinolin-4-one has a molecular weight of 444.54 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 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-hydroxyiminopropyl]piperazin-1-yl]quinolin-4-one is sourced from PubChem (CID 155515628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).