3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one

C18H20ClN5OS — CID 127051092

IUPAC3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(N3CCNCC3)c(Cl)cc21
InChIInChI=1S/C18H20ClN5OS/c1-2-23-9-12(14-10-26-18(20)22-14)17(25)11-7-16(13(19)8-15(11)23)24-5-3-21-4-6-24/h7-10,21H,2-6H2,1H3,(H2,20,22)
InChIKeyJKUPGMGITJMUDX-UHFFFAOYSA-N
MW389.91 g/mol
LogP2.79
Rot. Bonds3

About 3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one

3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one (PubChem CID 127051092) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one
PubChem CID127051092
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(N3CCNCC3)c(Cl)cc21
InChIInChI=1S/C18H20ClN5OS/c1-2-23-9-12(14-10-26-18(20)22-14)17(25)11-7-16(13(19)8-15(11)23)24-5-3-21-4-6-24/h7-10,21H,2-6H2,1H3,(H2,20,22)
InChIKeyJKUPGMGITJMUDX-UHFFFAOYSA-N
XLogP2.79
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 52.79
H-Bond Donors ≤ 52
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-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one (CID 127051092) is 3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one is CCn1cc(-c2csc(N)n2)c(=O)c2cc(N3CCNCC3)c(Cl)cc21.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one?
The InChIKey is JKUPGMGITJMUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c1-2-23-9-12(14-10-26-18(20)22-14)17(25)11-7-16(13(19)8-15(11)23)24-5-3-21-4-6-24/h7-10,21H,2-6H2,1H3,(H2,20,22).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one?
3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one has a molecular weight of 389.91 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 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-chloro-1-ethyl-6-piperazin-1-ylquinolin-4-one is sourced from PubChem (CID 127051092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).