1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone

C18H25N3OS — CID 46910960

IUPAC1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)Sc1ccccc1N2/C=N/C(C)(C)C
InChIInChI=1S/C18H25N3OS/c1-14(22)20-11-9-18(10-12-20)21(13-19-17(2,3)4)15-7-5-6-8-16(15)23-18/h5-8,13H,9-12H2,1-4H3/b19-13+
InChIKeyUCMXRLZWNULUON-CPNJWEJPSA-N
MW331.49 g/mol
LogP3.76
Rot. Bonds1

About 1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone

1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone (PubChem CID 46910960) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

Compound Name1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone
PubChem CID46910960
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)Sc1ccccc1N2/C=N/C(C)(C)C
InChIInChI=1S/C18H25N3OS/c1-14(22)20-11-9-18(10-12-20)21(13-19-17(2,3)4)15-7-5-6-8-16(15)23-18/h5-8,13H,9-12H2,1-4H3/b19-13+
InChIKeyUCMXRLZWNULUON-CPNJWEJPSA-N
XLogP3.76
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone?
The IUPAC name of 1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone (CID 46910960) is 1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone.
What is the SMILES notation for 1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone?
The canonical SMILES for 1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone is CC(=O)N1CCC2(CC1)Sc1ccccc1N2/C=N/C(C)(C)C.
What is the InChIKey of 1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone?
The InChIKey is UCMXRLZWNULUON-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-14(22)20-11-9-18(10-12-20)21(13-19-17(2,3)4)15-7-5-6-8-16(15)23-18/h5-8,13H,9-12H2,1-4H3/b19-13+.
What are the key properties of 1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone?
1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone has a molecular weight of 331.49 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butyliminomethyl)spiro[1,3-benzothiazole-2,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 46910960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).