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Tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate

C25H28N4O3S — CID 151400391

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
SMILESCn1cc2cc(-c3ccc4nc(C5(O)CCN(C(=O)OC(C)(C)C)CC5)sc4c3)ccc2n1
InChIInChI=1S/C25H28N4O3S/c1-24(2,3)32-23(30)29-11-9-25(31,10-12-29)22-26-20-8-6-17(14-21(20)33-22)16-5-7-19-18(13-16)15-28(4)27-19/h5-8,13-15,31H,9-12H2,1-4H3
InChIKeyOWIYHGFFIAGKMR-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.07
Rot. Bonds2

About Tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate

Tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate (PubChem CID 151400391) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
PubChem CID151400391
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Nametert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate
SMILESCn1cc2cc(-c3ccc4nc(C5(O)CCN(C(=O)OC(C)(C)C)CC5)sc4c3)ccc2n1
InChIInChI=1S/C25H28N4O3S/c1-24(2,3)32-23(30)29-11-9-25(31,10-12-29)22-26-20-8-6-17(14-21(20)33-22)16-5-7-19-18(13-16)15-28(4)27-19/h5-8,13-15,31H,9-12H2,1-4H3
InChIKeyOWIYHGFFIAGKMR-UHFFFAOYSA-N
XLogP5.07
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate (CID 151400391) is tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate is Cn1cc2cc(-c3ccc4nc(C5(O)CCN(C(=O)OC(C)(C)C)CC5)sc4c3)ccc2n1.
What is the InChIKey of Tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is OWIYHGFFIAGKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-24(2,3)32-23(30)29-11-9-25(31,10-12-29)22-26-20-8-6-17(14-21(20)33-22)16-5-7-19-18(13-16)15-28(4)27-19/h5-8,13-15,31H,9-12H2,1-4H3.
What are the key properties of Tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate?
Tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 464.59 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 151400391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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