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

C25H28N4O3S — CID 151400391

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

Analyze tert-butyl 4-hydroxy-4-[6-(2-methylindazol-5-yl)-1,3-benzothiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(2-methylindazol-5-yl)-[1,3]thiazolo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate
CID 153383543
tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate
CID 168902454
tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142492313
tert-butyl 3-methyl-6-(2-methylindazol-5-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 171618579
tert-butyl 4-[[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 91443709
tert-butyl 3-[6-[2-(methoxymethoxy)-4-(2-methylindazol-5-yl)phenyl]pyridazin-3-yl]azetidine-1-carboxylate
CID 168895317
tert-butyl 1-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 162433144
tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)quinolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137357476
tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate
CID 153383224
methyl 2-[7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azaspiro[3.5]nonan-2-yl]indazole-5-carboxylate
CID 176886480
tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889
tert-butyl 4-[5-(6-hydroxy-2,7-dimethylindazol-5-yl)triazolo[4,5-b]pyridin-2-yl]piperidine-1-carboxylate
CID 168902295

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).