sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate

C21H27N4NaOS2 — CID 176652528

IUPACsodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate
SMILESCC(C)(C)[S@@](=O)N[C@@H]1c2ccccc2C(c2cnc([S-])cn2)C12CCNCC2.[Na+]
InChIInChI=1S/C21H28N4OS2.Na/c1-20(2,3)28(26)25-19-15-7-5-4-6-14(15)18(16-12-24-17(27)13-23-16)21(19)8-10-22-11-9-21;/h4-7,12-13,18-19,22,25H,8-11H2,1-3H3,(H,24,27);/q;+1/p-1/t18?,19-,28-;/m1./s1
InChIKeyIAWXTBHEUSVJNF-GLVIZWHLSA-M
MW438.60 g/mol
LogP-0.01
Rot. Bonds3

About sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate

sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate (PubChem CID 176652528) has the molecular formula C21H27N4NaOS2 and a molecular weight of 438.60 g/mol. Its IUPAC name is sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate.

Molecular Properties

Compound Namesodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate
PubChem CID176652528
Molecular FormulaC21H27N4NaOS2
Molecular Weight438.60 g/mol
Exact Mass438.15
IUPAC Namesodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate
SMILESCC(C)(C)[S@@](=O)N[C@@H]1c2ccccc2C(c2cnc([S-])cn2)C12CCNCC2.[Na+]
InChIInChI=1S/C21H28N4OS2.Na/c1-20(2,3)28(26)25-19-15-7-5-4-6-14(15)18(16-12-24-17(27)13-23-16)21(19)8-10-22-11-9-21;/h4-7,12-13,18-19,22,25H,8-11H2,1-3H3,(H,24,27);/q;+1/p-1/t18?,19-,28-;/m1./s1
InChIKeyIAWXTBHEUSVJNF-GLVIZWHLSA-M
XLogP-0.01
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(1R)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide
CID 156636998
(R)-2-methyl-N-[(6S)-spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-6-yl]propane-2-sulfinamide
CID 151205866
(R)-N-[(1S)-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 164743854
sodium;5-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-thiolate;(1S)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;(R)-N-[(1S)-1'-[5-[(2,3-dichloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide;2,3,4-trichloropyridine;hydrochloride
CID 158892739
(R)-N-[(3R)-7-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide
CID 155774410
2-methyl-N-spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-3-ylpropane-2-sulfinamide
CID 164743553
(R)-2-methyl-N-[(5S)-5,7,7-trideuteriospiro[cyclopenta[b]pyridine-6,4'-piperidine]-5-yl]propane-2-sulfinamide
CID 162375032
(1R)-4'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-1-amine;(1S)-4'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-1-amine;4'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-1-amine;(R)-N-[(1R)-4'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(1S)-4'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[4'-[5-(cyclopropylmethylsulfanyl)pyrazin-2-yl]spiro[1,3-dihydroindene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;trihydrochloride
CID 159936023
2-methyl-N-[(5S)-spiro[1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4,4'-piperidine]-5-yl]propane-2-sulfinamide
CID 167048005
tert-butyl (1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate;(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine;hydrochloride
CID 163922648
(1S)-1-(tert-butylsulfinylamino)spiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylic acid
CID 146485682
(R)-N-[(1S)-1'-(6-chloro-5-isocyanopyrazin-2-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 162501224

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate?
The IUPAC name of sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate (CID 176652528) is sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate.
What is the SMILES notation for sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate?
The canonical SMILES for sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate is CC(C)(C)[S@@](=O)N[C@@H]1c2ccccc2C(c2cnc([S-])cn2)C12CCNCC2.[Na+].
What is the InChIKey of sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate?
The InChIKey is IAWXTBHEUSVJNF-GLVIZWHLSA-M. The full InChI is InChI=1S/C21H28N4OS2.Na/c1-20(2,3)28(26)25-19-15-7-5-4-6-14(15)18(16-12-24-17(27)13-23-16)21(19)8-10-22-11-9-21;/h4-7,12-13,18-19,22,25H,8-11H2,1-3H3,(H,24,27);/q;+1/p-1/t18?,19-,28-;/m1./s1.
What are the key properties of sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate?
sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate has a molecular weight of 438.60 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]pyrazine-2-thiolate is sourced from PubChem (CID 176652528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).