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

C21H26FN5O2S — CID 162666738

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxypropyl)piperazin-1-yl]quinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(CC(C)O)CC3)cc21
InChIInChI=1S/C21H26FN5O2S/c1-3-26-11-15(17-12-30-21(23)24-17)20(29)14-8-16(22)19(9-18(14)26)27-6-4-25(5-7-27)10-13(2)28/h8-9,11-13,28H,3-7,10H2,1-2H3,(H2,23,24)
InChIKeyDQDVSKDJVYLRBI-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.37
Rot. Bonds5

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

3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxypropyl)piperazin-1-yl]quinolin-4-one (PubChem CID 162666738) has the molecular formula C21H26FN5O2S and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxypropyl)piperazin-1-yl]quinolin-4-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxypropyl)piperazin-1-yl]quinolin-4-one
PubChem CID162666738
Molecular FormulaC21H26FN5O2S
Molecular Weight431.54 g/mol
Exact Mass431.18
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxypropyl)piperazin-1-yl]quinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(CC(C)O)CC3)cc21
InChIInChI=1S/C21H26FN5O2S/c1-3-26-11-15(17-12-30-21(23)24-17)20(29)14-8-16(22)19(9-18(14)26)27-6-4-25(5-7-27)10-13(2)28/h8-9,11-13,28H,3-7,10H2,1-2H3,(H2,23,24)
InChIKeyDQDVSKDJVYLRBI-UHFFFAOYSA-N
XLogP2.37
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide
CID 162666064
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-6,8-difluoroquinolin-4-one
CID 127050838
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)-1-ethyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
CID 127049481

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxypropyl)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-hydroxypropyl)piperazin-1-yl]quinolin-4-one (CID 162666738) is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxypropyl)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-hydroxypropyl)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-hydroxypropyl)piperazin-1-yl]quinolin-4-one is CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(CC(C)O)CC3)cc21.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxypropyl)piperazin-1-yl]quinolin-4-one?
The InChIKey is DQDVSKDJVYLRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2S/c1-3-26-11-15(17-12-30-21(23)24-17)20(29)14-8-16(22)19(9-18(14)26)27-6-4-25(5-7-27)10-13(2)28/h8-9,11-13,28H,3-7,10H2,1-2H3,(H2,23,24).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxypropyl)piperazin-1-yl]quinolin-4-one?
3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-[4-(2-hydroxypropyl)piperazin-1-yl]quinolin-4-one has a molecular weight of 431.54 g/mol, XLogP of 2.37, 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-hydroxypropyl)piperazin-1-yl]quinolin-4-one is sourced from PubChem (CID 162666738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).