tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate

C16H22N2O3S — CID 170744553

IUPACtert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1ncsc1C2
InChIInChI=1S/C16H22N2O3S/c1-15(2,3)21-14(20)18-6-4-16(5-7-18)8-11(19)13-12(9-16)22-10-17-13/h10H,4-9H2,1-3H3
InChIKeyJBAIEKGWWAHGMC-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.29
Rot. Bonds

About tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate

tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate (PubChem CID 170744553) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate
PubChem CID170744553
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nametert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1ncsc1C2
InChIInChI=1S/C16H22N2O3S/c1-15(2,3)21-14(20)18-6-4-16(5-7-18)8-11(19)13-12(9-16)22-10-17-13/h10H,4-9H2,1-3H3
InChIKeyJBAIEKGWWAHGMC-UHFFFAOYSA-N
XLogP3.29
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate (CID 170744553) is tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1ncsc1C2.
What is the InChIKey of tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate?
The InChIKey is JBAIEKGWWAHGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-15(2,3)21-14(20)18-6-4-16(5-7-18)8-11(19)13-12(9-16)22-10-17-13/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate?
tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 170744553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).