tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium

C18H25N3OS — CID 175713134

IUPACtert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC1c2ccc(C#N)cc2CC12CCNCC2
InChIInChI=1S/C18H25N3OS/c1-17(2,3)23(22)21-16-15-5-4-13(12-19)10-14(15)11-18(16)6-8-20-9-7-18/h4-5,10,16,20-21H,6-9,11H2,1-3H3
InChIKeyIMDVIQVCSBVEJU-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium

tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium (PubChem CID 175713134) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium
PubChem CID175713134
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Nametert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])NC1c2ccc(C#N)cc2CC12CCNCC2
InChIInChI=1S/C18H25N3OS/c1-17(2,3)23(22)21-16-15-5-4-13(12-19)10-14(15)11-18(16)6-8-20-9-7-18/h4-5,10,16,20-21H,6-9,11H2,1-3H3
InChIKeyIMDVIQVCSBVEJU-UHFFFAOYSA-N
XLogP2.58
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium (CID 175713134) is tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium is CC(C)(C)[S+]([O-])NC1c2ccc(C#N)cc2CC12CCNCC2.
What is the InChIKey of tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium?
The InChIKey is IMDVIQVCSBVEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-17(2,3)23(22)21-16-15-5-4-13(12-19)10-14(15)11-18(16)6-8-20-9-7-18/h4-5,10,16,20-21H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium?
tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium has a molecular weight of 331.49 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(5-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl)amino]-oxidosulfanium is sourced from PubChem (CID 175713134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).