7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one

C20H22FN5O2S — CID 162668337

IUPAC7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21
InChIInChI=1S/C20H22FN5O2S/c1-3-24-10-14(16-11-29-20(22)23-16)19(28)13-8-15(21)18(9-17(13)24)26-6-4-25(5-7-26)12(2)27/h8-11H,3-7H2,1-2H3,(H2,22,23)
InChIKeyGXEKNFRUURPAOB-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.53
Rot. Bonds3

About 7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one

7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one (PubChem CID 162668337) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one.

Molecular Properties

Compound Name7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one
PubChem CID162668337
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21
InChIInChI=1S/C20H22FN5O2S/c1-3-24-10-14(16-11-29-20(22)23-16)19(28)13-8-15(21)18(9-17(13)24)26-6-4-25(5-7-26)12(2)27/h8-11H,3-7H2,1-2H3,(H2,22,23)
InChIKeyGXEKNFRUURPAOB-UHFFFAOYSA-N
XLogP2.53
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one?
The IUPAC name of 7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one (CID 162668337) is 7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one.
What is the SMILES notation for 7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one?
The canonical SMILES for 7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one is CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21.
What is the InChIKey of 7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one?
The InChIKey is GXEKNFRUURPAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-3-24-10-14(16-11-29-20(22)23-16)19(28)13-8-15(21)18(9-17(13)24)26-6-4-25(5-7-26)12(2)27/h8-11H,3-7H2,1-2H3,(H2,22,23).
What are the key properties of 7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one?
7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one has a molecular weight of 415.49 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one is sourced from PubChem (CID 162668337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).