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

C25H25ClFN5OS — CID 162653391

IUPAC3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(Cc4ccc(Cl)cc4)CC3)cc21
InChIInChI=1S/C25H25ClFN5OS/c1-2-31-14-19(21-15-34-25(28)29-21)24(33)18-11-20(27)23(12-22(18)31)32-9-7-30(8-10-32)13-16-3-5-17(26)6-4-16/h3-6,11-12,14-15H,2,7-10,13H2,1H3,(H2,28,29)
InChIKeyHMQAEWJLYZVMPZ-UHFFFAOYSA-N
MW498.03 g/mol
LogP4.84
Rot. Bonds5

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

3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one (PubChem CID 162653391) has the molecular formula C25H25ClFN5OS and a molecular weight of 498.03 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one
PubChem CID162653391
Molecular FormulaC25H25ClFN5OS
Molecular Weight498.03 g/mol
Exact Mass497.15
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(Cc4ccc(Cl)cc4)CC3)cc21
InChIInChI=1S/C25H25ClFN5OS/c1-2-31-14-19(21-15-34-25(28)29-21)24(33)18-11-20(27)23(12-22(18)31)32-9-7-30(8-10-32)13-16-3-5-17(26)6-4-16/h3-6,11-12,14-15H,2,7-10,13H2,1H3,(H2,28,29)
InChIKeyHMQAEWJLYZVMPZ-UHFFFAOYSA-N
XLogP4.84
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one (CID 162653391) is 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one is CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(Cc4ccc(Cl)cc4)CC3)cc21.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one?
The InChIKey is HMQAEWJLYZVMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5OS/c1-2-31-14-19(21-15-34-25(28)29-21)24(33)18-11-20(27)23(12-22(18)31)32-9-7-30(8-10-32)13-16-3-5-17(26)6-4-16/h3-6,11-12,14-15H,2,7-10,13H2,1H3,(H2,28,29).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one?
3-(2-amino-1,3-thiazol-4-yl)-7-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one has a molecular weight of 498.03 g/mol, XLogP of 4.84, 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-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-ethyl-6-fluoroquinolin-4-one is sourced from PubChem (CID 162653391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).