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

C20H24FN5O2S — CID 162667773

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21
InChIInChI=1S/C20H24FN5O2S/c1-2-25-11-14(16-12-29-20(22)23-16)19(28)13-9-15(21)18(10-17(13)25)26-5-3-24(4-6-26)7-8-27/h9-12,27H,2-8H2,1H3,(H2,22,23)
InChIKeyHGXWQCFPBVRVDN-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.98
Rot. Bonds5

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

3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one (PubChem CID 162667773) has the molecular formula C20H24FN5O2S and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one
PubChem CID162667773
Molecular FormulaC20H24FN5O2S
Molecular Weight417.51 g/mol
Exact Mass417.16
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21
InChIInChI=1S/C20H24FN5O2S/c1-2-25-11-14(16-12-29-20(22)23-16)19(28)13-9-15(21)18(10-17(13)25)26-5-3-24(4-6-26)7-8-27/h9-12,27H,2-8H2,1H3,(H2,22,23)
InChIKeyHGXWQCFPBVRVDN-UHFFFAOYSA-N
XLogP1.98
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one
CID 162670269
3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
CID 127049481
2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide
CID 162647473
3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-(4-fluorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]quinolin-4-one
CID 155562691
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate
CID 162654952
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
1-ethyl-6-fluoro-7-[4-(2-hydrazinyl-2-oxoethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11487043
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one (CID 162667773) is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)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-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one is CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(CCO)CC3)cc21.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one?
The InChIKey is HGXWQCFPBVRVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2S/c1-2-25-11-14(16-12-29-20(22)23-16)19(28)13-9-15(21)18(10-17(13)25)26-5-3-24(4-6-26)7-8-27/h9-12,27H,2-8H2,1H3,(H2,22,23).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one?
3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one has a molecular weight of 417.51 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one is sourced from PubChem (CID 162667773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).