2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide

C24H31FN6O2S — CID 162647473

IUPAC2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(-c2csc(N)n2)cn3CC)CC1
InChIInChI=1S/C24H31FN6O2S/c1-4-29(5-2)22(32)14-28-7-9-31(10-8-28)21-12-20-16(11-18(21)25)23(33)17(13-30(20)6-3)19-15-34-24(26)27-19/h11-13,15H,4-10,14H2,1-3H3,(H2,26,27)
InChIKeyBRSUAGSMVVOROS-UHFFFAOYSA-N
MW486.62 g/mol
LogP2.86
Rot. Bonds7

About 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide

2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide (PubChem CID 162647473) has the molecular formula C24H31FN6O2S and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide
PubChem CID162647473
Molecular FormulaC24H31FN6O2S
Molecular Weight486.62 g/mol
Exact Mass486.22
IUPAC Name2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(-c2csc(N)n2)cn3CC)CC1
InChIInChI=1S/C24H31FN6O2S/c1-4-29(5-2)22(32)14-28-7-9-31(10-8-28)21-12-20-16(11-18(21)25)23(33)17(13-30(20)6-3)19-15-34-24(26)27-19/h11-13,15H,4-10,14H2,1-3H3,(H2,26,27)
InChIKeyBRSUAGSMVVOROS-UHFFFAOYSA-N
XLogP2.86
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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-[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-hydrazinyl-2-oxoethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 11487043
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-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
7-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10481296
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide?
The IUPAC name of 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) is 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(-c2csc(N)n2)cn3CC)CC1.
What is the InChIKey of 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide?
The InChIKey is BRSUAGSMVVOROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2S/c1-4-29(5-2)22(32)14-28-7-9-31(10-8-28)21-12-20-16(11-18(21)25)23(33)17(13-30(20)6-3)19-15-34-24(26)27-19/h11-13,15H,4-10,14H2,1-3H3,(H2,26,27).
What are the key properties of 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide?
2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide has a molecular weight of 486.62 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 162647473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).