tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

C19H31N3O3S2 — CID 142434093

IUPACtert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncsc1[C@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C19H31N3O3S2/c1-17(2,3)25-16(23)22-9-7-19(8-10-22)11-13-14(26-12-20-13)15(19)21-27(24)18(4,5)6/h12,15,21H,7-11H2,1-6H3/t15-,27?/m1/s1
InChIKeyJFJBNWKTEIFEBM-ZCAHASCXSA-N
MW413.61 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 142434093) has the molecular formula C19H31N3O3S2 and a molecular weight of 413.61 g/mol. Its IUPAC name is tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
PubChem CID142434093
Molecular FormulaC19H31N3O3S2
Molecular Weight413.61 g/mol
Exact Mass413.18
IUPAC Nametert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncsc1[C@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C19H31N3O3S2/c1-17(2,3)25-16(23)22-9-7-19(8-10-22)11-13-14(26-12-20-13)15(19)21-27(24)18(4,5)6/h12,15,21H,7-11H2,1-6H3/t15-,27?/m1/s1
InChIKeyJFJBNWKTEIFEBM-ZCAHASCXSA-N
XLogP3.81
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (CID 142434093) is tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncsc1[C@H]2NS(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is JFJBNWKTEIFEBM-ZCAHASCXSA-N. The full InChI is InChI=1S/C19H31N3O3S2/c1-17(2,3)25-16(23)22-9-7-19(8-10-22)11-13-14(26-12-20-13)15(19)21-27(24)18(4,5)6/h12,15,21H,7-11H2,1-6H3/t15-,27?/m1/s1.
What are the key properties of tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 413.61 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 142434093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).