(4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid

C₁₅H₂₂ClN₃O₃S₂ — CID 155089444

About (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid

(4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid (PubChem CID 155089444) has the molecular formula C₁₅H₂₂ClN₃O₃S₂ and a molecular weight of 391.95 g/mol. Its IUPAC name is (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
• PubChem CID: 155089444
• Molecular Formula: C₁₅H₂₂ClN₃O₃S₂
• Molecular Weight: 391.95 g/mol
• Exact Mass: 391.08
• IUPAC Name: (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid
• SMILES: CC(C)(C)S(=O)N[C@@H]1c2nc(Cl)sc2CC12CCN(C(=O)O)CC2
• InChI: InChI=1S/C15H22ClN3O3S2/c1-14(2,3)24(22)18-11-10-9(23-12(16)17-10)8-15(11)4-6-19(7-5-15)13(20)21/h11,18H,4-8H2,1-3H3,(H,20,21)/t11-,24?/m1/s1
• InChIKey: JBIAJMNWAVLMPS-ZOLQVCMMSA-N
• XLogP: 3.21
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.95
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?

The IUPAC name of (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid (CID 155089444) is (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid.

What is the SMILES notation for (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?

The canonical SMILES for (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid is CC(C)(C)S(=O)N[C@@H]1c2nc(Cl)sc2CC12CCN(C(=O)O)CC2.

What is the InChIKey of (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?

The InChIKey is JBIAJMNWAVLMPS-ZOLQVCMMSA-N. The full InChI is InChI=1S/C15H22ClN3O3S2/c1-14(2,3)24(22)18-11-10-9(23-12(16)17-10)8-15(11)4-6-19(7-5-15)13(20)21/h11,18H,4-8H2,1-3H3,(H,20,21)/t11-,24?/m1/s1.

What are the key properties of (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid?

(4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid has a molecular weight of 391.95 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(tert-butylsulfinylamino)-2-chlorospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 155089444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155089444 — identifiers, structure, computed properties (public domain)

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