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

C24H24N4O4S — CID 71731022

IUPACtert-butyl 4-[3-(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(-c4nc5ccccc5s4)cc3cn2)CC1
InChIInChI=1S/C24H24N4O4S/c1-24(2,3)32-23(30)28-10-8-27(9-11-28)20-13-18-15(14-25-20)12-16(22(29)31-18)21-26-17-6-4-5-7-19(17)33-21/h4-7,12-14H,8-11H2,1-3H3
InChIKeyUFASFPFNJRTPNT-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.52
Rot. Bonds2

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

tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate (PubChem CID 71731022) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate
PubChem CID71731022
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Nametert-butyl 4-[3-(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(-c4nc5ccccc5s4)cc3cn2)CC1
InChIInChI=1S/C24H24N4O4S/c1-24(2,3)32-23(30)28-10-8-27(9-11-28)20-13-18-15(14-25-20)12-16(22(29)31-18)21-26-17-6-4-5-7-19(17)33-21/h4-7,12-14H,8-11H2,1-3H3
InChIKeyUFASFPFNJRTPNT-UHFFFAOYSA-N
XLogP4.52
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.52
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-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate (CID 71731022) is tert-butyl 4-[3-(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-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(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(-c4nc5ccccc5s4)cc3cn2)CC1.
What is the InChIKey of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate?
The InChIKey is UFASFPFNJRTPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-24(2,3)32-23(30)28-10-8-27(9-11-28)20-13-18-15(14-25-20)12-16(22(29)31-18)21-26-17-6-4-5-7-19(17)33-21/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate has a molecular weight of 464.55 g/mol, XLogP of 4.52, 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-(1,3-benzothiazol-2-yl)-2-oxopyrano[3,2-c]pyridin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 71731022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).