tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate

C23H28ClN5O3S — CID 127049789

IUPACtert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)cc21
InChIInChI=1S/C23H28ClN5O3S/c1-5-27-12-15(17-13-33-21(25)26-17)20(30)14-10-19(16(24)11-18(14)27)28-6-8-29(9-7-28)22(31)32-23(2,3)4/h10-13H,5-9H2,1-4H3,(H2,25,26)
InChIKeyQWAJXFONTVTMLU-UHFFFAOYSA-N
MW490.03 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate (PubChem CID 127049789) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate
PubChem CID127049789
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Nametert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)cc21
InChIInChI=1S/C23H28ClN5O3S/c1-5-27-12-15(17-13-33-21(25)26-17)20(30)14-10-19(16(24)11-18(14)27)28-6-8-29(9-7-28)22(31)32-23(2,3)4/h10-13H,5-9H2,1-4H3,(H2,25,26)
InChIKeyQWAJXFONTVTMLU-UHFFFAOYSA-N
XLogP4.44
TPSA93.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate (CID 127049789) is tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate is CCn1cc(-c2csc(N)n2)c(=O)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)cc21.
What is the InChIKey of tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate?
The InChIKey is QWAJXFONTVTMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-5-27-12-15(17-13-33-21(25)26-17)20(30)14-10-19(16(24)11-18(14)27)28-6-8-29(9-7-28)22(31)32-23(2,3)4/h10-13H,5-9H2,1-4H3,(H2,25,26).
What are the key properties of tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate has a molecular weight of 490.03 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2-amino-1,3-thiazol-4-yl)-7-chloro-1-ethyl-4-oxoquinolin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 127049789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).