tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

C20H31N3O3S2 — CID 163362767

About tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate

tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 163362767) has the molecular formula C20H31N3O3S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
• PubChem CID: 163362767
• Molecular Formula: C20H31N3O3S2
• Molecular Weight: 425.62 g/mol
• Exact Mass: 425.18
• IUPAC Name: tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate
• SMILES: Cc1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)/C2=N/S(=O)C(C)(C)C
• InChI: InChI=1S/C20H31N3O3S2/c1-13-21-15-14(27-13)12-20(16(15)22-28(25)19(5,6)7)8-10-23(11-9-20)17(24)26-18(2,3)4/h8-12H2,1-7H3/b22-16+
• InChIKey: UANINGCVLCAUOO-CJLVFECKSA-N
• XLogP: 4.28
• TPSA: 71.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate (CID 163362767) is tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is Cc1nc2c(s1)CC1(CCN(C(=O)OC(C)(C)C)CC1)/C2=N/S(=O)C(C)(C)C.

What is the InChIKey of tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?

The InChIKey is UANINGCVLCAUOO-CJLVFECKSA-N. The full InChI is InChI=1S/C20H31N3O3S2/c1-13-21-15-14(27-13)12-20(16(15)22-28(25)19(5,6)7)8-10-23(11-9-20)17(24)26-18(2,3)4/h8-12H2,1-7H3/b22-16+.

What are the key properties of tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate?

tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 425.62 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4Z)-4-tert-butylsulfinylimino-2-methylspiro[6H-cyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 163362767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).