tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

C20H33N3O4S2 — CID 135337344

IUPACtert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCOc1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)[C@@H]2N[S@](=O)C(C)(C)C
InChIInChI=1S/C20H33N3O4S2/c1-18(2,3)27-17(24)23-10-8-20(9-11-23)12-13-14(21-16(26-7)28-13)15(20)22-29(25)19(4,5)6/h15,22H,8-12H2,1-7H3/t15-,29-/m1/s1
InChIKeyMZUUSFNDQAYKTP-MHTXLSKPSA-N
MW443.64 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 135337344) has the molecular formula C20H33N3O4S2 and a molecular weight of 443.64 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
PubChem CID135337344
Molecular FormulaC20H33N3O4S2
Molecular Weight443.64 g/mol
Exact Mass443.19
IUPAC Nametert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
SMILESCOc1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)[C@@H]2N[S@](=O)C(C)(C)C
InChIInChI=1S/C20H33N3O4S2/c1-18(2,3)27-17(24)23-10-8-20(9-11-23)12-13-14(21-16(26-7)28-13)15(20)22-29(25)19(4,5)6/h15,22H,8-12H2,1-7H3/t15-,29-/m1/s1
InChIKeyMZUUSFNDQAYKTP-MHTXLSKPSA-N
XLogP3.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

tert-butyl (6Z)-6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142433800
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142433927
tert-butyl (4Z)-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142433990
tert-butyl (6S)-6-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142434093
tert-butyl (4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 142434131
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 146537254
tert-butyl (6S)-6-[[(R)-tert-butylsulfinyl]amino]spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 148045745
tert-butyl 6-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[4H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 148797222
tert-butyl 4-[(R)-tert-butylsulfinyl]imino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 149048268
tert-butyl (4E)-2'-tert-butyl-4-tert-butylsulfinylimino-2-chlorospiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
CID 153580366
(4S)-4-(tert-butylsulfinylamino)spiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
CID 155089408
(4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
CID 155089444

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (CID 135337344) is tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is COc1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)[C@@H]2N[S@](=O)C(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is MZUUSFNDQAYKTP-MHTXLSKPSA-N. The full InChI is InChI=1S/C20H33N3O4S2/c1-18(2,3)27-17(24)23-10-8-20(9-11-23)12-13-14(21-16(26-7)28-13)15(20)22-29(25)19(4,5)6/h15,22H,8-12H2,1-7H3/t15-,29-/m1/s1.
What are the key properties of tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 443.64 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[(R)-tert-butylsulfinyl]amino]-2-methoxyspiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 135337344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).