[(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane

C23H34N2OS — CID 58178703

About [(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane

[(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane (PubChem CID 58178703) has the molecular formula C23H34N2OS and a molecular weight of 386.61 g/mol. Its IUPAC name is [(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane
• PubChem CID: 58178703
• Molecular Formula: C23H34N2OS
• Molecular Weight: 386.61 g/mol
• Exact Mass: 386.24
• IUPAC Name: [(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane
• SMILES: C=S(=O)(c1ccc(C(C)(C)C)cc1)N1C[C@@H]2C[C@H]1CN2C1CC2CCC1C2
• InChI: InChI=1S/C23H34N2OS/c1-23(2,3)18-7-9-21(10-8-18)27(4,26)25-15-19-13-20(25)14-24(19)22-12-16-5-6-17(22)11-16/h7-10,16-17,19-20,22H,4-6,11-15H2,1-3H3/t16?,17?,19-,20-,22?,27?/m0/s1
• InChIKey: DIOSKMUKZAYYOF-QKDVNBQQSA-N
• XLogP: 3.92
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane?

The IUPAC name of [(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane (CID 58178703) is [(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane.

What is the SMILES notation for [(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane?

The canonical SMILES for [(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane is C=S(=O)(c1ccc(C(C)(C)C)cc1)N1C[C@@H]2C[C@H]1CN2C1CC2CCC1C2.

What is the InChIKey of [(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane?

The InChIKey is DIOSKMUKZAYYOF-QKDVNBQQSA-N. The full InChI is InChI=1S/C23H34N2OS/c1-23(2,3)18-7-9-21(10-8-18)27(4,26)25-15-19-13-20(25)14-24(19)22-12-16-5-6-17(22)11-16/h7-10,16-17,19-20,22H,4-6,11-15H2,1-3H3/t16?,17?,19-,20-,22?,27?/m0/s1.

What are the key properties of [(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane?

[(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane has a molecular weight of 386.61 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-5-(2-bicyclo[2.2.1]heptanyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(4-tert-butylphenyl)-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 58178703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).