3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one

C25H24Cl2FN5OS — CID 162665816

IUPAC3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc21
InChIInChI=1S/C25H24Cl2FN5OS/c1-2-32-13-17(21-14-35-25(29)30-21)24(34)16-10-20(28)23(11-22(16)32)33-7-5-31(6-8-33)12-15-3-4-18(26)19(27)9-15/h3-4,9-11,13-14H,2,5-8,12H2,1H3,(H2,29,30)
InChIKeyOFGADXSPQYWEDL-UHFFFAOYSA-N
MW532.47 g/mol
LogP5.50
Rot. Bonds5

About 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one

3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one (PubChem CID 162665816) has the molecular formula C25H24Cl2FN5OS and a molecular weight of 532.47 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one
PubChem CID162665816
Molecular FormulaC25H24Cl2FN5OS
Molecular Weight532.47 g/mol
Exact Mass531.11
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc21
InChIInChI=1S/C25H24Cl2FN5OS/c1-2-32-13-17(21-14-35-25(29)30-21)24(34)16-10-20(28)23(11-22(16)32)33-7-5-31(6-8-33)12-15-3-4-18(26)19(27)9-15/h3-4,9-11,13-14H,2,5-8,12H2,1H3,(H2,29,30)
InChIKeyOFGADXSPQYWEDL-UHFFFAOYSA-N
XLogP5.50
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(2-Amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde
CID 148879748
2-[4-[3-(2-Amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile
CID 162653334
3-(2-Amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one
CID 162653391
3-(2-Amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one
CID 147704443
3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-[(2E)-2-methoxyiminopropyl]piperazin-1-yl]quinolin-4-one
CID 155560114
7-(4-Acetylpiperazin-1-yl)-3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoroquinolin-4-one
CID 162668337
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-piperazin-1-ylquinolin-4-one
CID 127052243
3-(2-Amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-piperidin-1-ylquinolin-4-one
CID 127049480
3-(2-Amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-fluoroquinolin-4-one
CID 127049893
3-(2-Amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 148088036
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one (CID 162665816) is 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one is CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cc21.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one?
The InChIKey is OFGADXSPQYWEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN5OS/c1-2-32-13-17(21-14-35-25(29)30-21)24(34)16-10-20(28)23(11-22(16)32)33-7-5-31(6-8-33)12-15-3-4-18(26)19(27)9-15/h3-4,9-11,13-14H,2,5-8,12H2,1H3,(H2,29,30).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one?
3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one has a molecular weight of 532.47 g/mol, XLogP of 5.50, 5 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-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one is sourced from PubChem (CID 162665816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).