(1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

C20H20N2O4S2 — CID 125063072

About (1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 125063072) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is (1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 125063072
• Molecular Formula: C20H20N2O4S2
• Molecular Weight: 416.52 g/mol
• Exact Mass: 416.09
• IUPAC Name: (1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
• SMILES: O=C(Nc1ccc(OC2CSC2)cc1)[C@@]12C[C@H]1CN(c1ccccc1)S2(=O)=O
• InChI: InChI=1S/C20H20N2O4S2/c23-19(21-15-6-8-17(9-7-15)26-18-12-27-13-18)20-10-14(20)11-22(28(20,24)25)16-4-2-1-3-5-16/h1-9,14,18H,10-13H2,(H,21,23)/t14-,20+/m0/s1
• InChIKey: HFAIOQKRELDNKF-VBKZILBWSA-N
• XLogP: 2.73
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.52
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 125063072) is (1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for (1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for (1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is O=C(Nc1ccc(OC2CSC2)cc1)[C@@]12C[C@H]1CN(c1ccccc1)S2(=O)=O.

What is the InChIKey of (1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is HFAIOQKRELDNKF-VBKZILBWSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c23-19(21-15-6-8-17(9-7-15)26-18-12-27-13-18)20-10-14(20)11-22(28(20,24)25)16-4-2-1-3-5-16/h1-9,14,18H,10-13H2,(H,21,23)/t14-,20+/m0/s1.

What are the key properties of (1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?

(1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 125063072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).