ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate

C22H26ClN5O3S — CID 162654952

IUPACethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cc3c(=O)c(-c4csc(N)n4)cn(CC)c3cc2Cl)CC1
InChIInChI=1S/C22H26ClN5O3S/c1-3-27-11-15(17-13-32-22(24)25-17)21(30)14-9-19(16(23)10-18(14)27)28-7-5-26(6-8-28)12-20(29)31-4-2/h9-11,13H,3-8,12H2,1-2H3,(H2,24,25)
InChIKeyZVYPCKJEWIMXMN-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.07
Rot. Bonds6

About ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate

ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate (PubChem CID 162654952) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate
PubChem CID162654952
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC Nameethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cc3c(=O)c(-c4csc(N)n4)cn(CC)c3cc2Cl)CC1
InChIInChI=1S/C22H26ClN5O3S/c1-3-27-11-15(17-13-32-22(24)25-17)21(30)14-9-19(16(23)10-18(14)27)28-7-5-26(6-8-28)12-20(29)31-4-2/h9-11,13H,3-8,12H2,1-2H3,(H2,24,25)
InChIKeyZVYPCKJEWIMXMN-UHFFFAOYSA-N
XLogP3.07
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate (CID 162654952) is ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2cc3c(=O)c(-c4csc(N)n4)cn(CC)c3cc2Cl)CC1.
What is the InChIKey of ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate?
The InChIKey is ZVYPCKJEWIMXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-3-27-11-15(17-13-32-22(24)25-17)21(30)14-9-19(16(23)10-18(14)27)28-7-5-26(6-8-28)12-20(29)31-4-2/h9-11,13H,3-8,12H2,1-2H3,(H2,24,25).
What are the key properties of ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate has a molecular weight of 476.00 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 162654952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).