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

C22H28FN5OS — CID 162670269

IUPAC3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one
SMILESCCCCN1CCN(c2cc3c(cc2F)c(=O)c(-c2csc(N)n2)cn3CC)CC1
InChIInChI=1S/C22H28FN5OS/c1-3-5-6-26-7-9-28(10-8-26)20-12-19-15(11-17(20)23)21(29)16(13-27(19)4-2)18-14-30-22(24)25-18/h11-14H,3-10H2,1-2H3,(H2,24,25)
InChIKeyPRZYRUCOBKSFLE-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.79
Rot. Bonds6

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

3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one (PubChem CID 162670269) has the molecular formula C22H28FN5OS and a molecular weight of 429.57 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one
PubChem CID162670269
Molecular FormulaC22H28FN5OS
Molecular Weight429.57 g/mol
Exact Mass429.20
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one
SMILESCCCCN1CCN(c2cc3c(cc2F)c(=O)c(-c2csc(N)n2)cn3CC)CC1
InChIInChI=1S/C22H28FN5OS/c1-3-5-6-26-7-9-28(10-8-26)20-12-19-15(11-17(20)23)21(29)16(13-27(19)4-2)18-14-30-22(24)25-18/h11-14H,3-10H2,1-2H3,(H2,24,25)
InChIKeyPRZYRUCOBKSFLE-UHFFFAOYSA-N
XLogP3.79
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one with MolForge

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Related Compounds

3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]quinolin-4-one
CID 162667773
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
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-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
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-7-(4-hexanoylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 4523002
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276301
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)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one (CID 162670269) is 3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one is CCCCN1CCN(c2cc3c(cc2F)c(=O)c(-c2csc(N)n2)cn3CC)CC1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one?
The InChIKey is PRZYRUCOBKSFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5OS/c1-3-5-6-26-7-9-28(10-8-26)20-12-19-15(11-17(20)23)21(29)16(13-27(19)4-2)18-14-30-22(24)25-18/h11-14H,3-10H2,1-2H3,(H2,24,25).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one?
3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one has a molecular weight of 429.57 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-7-(4-butylpiperazin-1-yl)-1-ethyl-6-fluoroquinolin-4-one is sourced from PubChem (CID 162670269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).