4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde

C19H20FN5O2S — CID 148879748

IUPAC4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21
InChIInChI=1S/C19H20FN5O2S/c1-2-24-9-13(15-10-28-19(21)22-15)18(27)12-7-14(20)17(8-16(12)24)25-5-3-23(11-26)4-6-25/h7-11H,2-6H2,1H3,(H2,21,22)
InChIKeyPCUWQNAOPHCESI-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.14
Rot. Bonds4

About 4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde

4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde (PubChem CID 148879748) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde
PubChem CID148879748
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21
InChIInChI=1S/C19H20FN5O2S/c1-2-24-9-13(15-10-28-19(21)22-15)18(27)12-7-14(20)17(8-16(12)24)25-5-3-23(11-26)4-6-25/h7-11H,2-6H2,1H3,(H2,21,22)
InChIKeyPCUWQNAOPHCESI-UHFFFAOYSA-N
XLogP2.14
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde (CID 148879748) is 4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde is CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(C=O)CC3)cc21.
What is the InChIKey of 4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde?
The InChIKey is PCUWQNAOPHCESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-2-24-9-13(15-10-28-19(21)22-15)18(27)12-7-14(20)17(8-16(12)24)25-5-3-23(11-26)4-6-25/h7-11H,2-6H2,1H3,(H2,21,22).
What are the key properties of 4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde?
4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde has a molecular weight of 401.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 148879748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).