tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate

C24H23ClN4O4S — CID 71731023

IUPACtert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3oc(=O)c(-c4nc5c(Cl)cccc5s4)cc3cn2)CC1
InChIInChI=1S/C24H23ClN4O4S/c1-24(2,3)33-23(31)29-9-7-28(8-10-29)19-12-17-14(13-26-19)11-15(22(30)32-17)21-27-20-16(25)5-4-6-18(20)34-21/h4-6,11-13H,7-10H2,1-3H3
InChIKeyZTLYJTJJZFOQOL-UHFFFAOYSA-N
MW498.99 g/mol
LogP5.18
Rot. Bonds2

About tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate (PubChem CID 71731023) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate
PubChem CID71731023
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Nametert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3oc(=O)c(-c4nc5c(Cl)cccc5s4)cc3cn2)CC1
InChIInChI=1S/C24H23ClN4O4S/c1-24(2,3)33-23(31)29-9-7-28(8-10-29)19-12-17-14(13-26-19)11-15(22(30)32-17)21-27-20-16(25)5-4-6-18(20)34-21/h4-6,11-13H,7-10H2,1-3H3
InChIKeyZTLYJTJJZFOQOL-UHFFFAOYSA-N
XLogP5.18
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate (CID 71731023) is tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc3oc(=O)c(-c4nc5c(Cl)cccc5s4)cc3cn2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate?
The InChIKey is ZTLYJTJJZFOQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-24(2,3)33-23(31)29-9-7-28(8-10-29)19-12-17-14(13-26-19)11-15(22(30)32-17)21-27-20-16(25)5-4-6-18(20)34-21/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate has a molecular weight of 498.99 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-chloro-1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71731023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).