1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C25H20N2O5S2 — CID 144533755

About 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate

1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 144533755) has the molecular formula C25H20N2O5S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
• PubChem CID: 144533755
• Molecular Formula: C25H20N2O5S2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.08
• IUPAC Name: 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
• SMILES: Cc1noc(C#Cc2cc3c(s2)OS2=C(O)C4(CC4)C2=C3)c1NC(=O)OC(C)c1ccccc1
• InChI: InChI=1S/C25H20N2O5S2/c1-14-21(26-24(29)30-15(2)16-6-4-3-5-7-16)19(31-27-14)9-8-18-12-17-13-20-25(10-11-25)23(28)34(20)32-22(17)33-18/h3-7,12-13,15,28H,10-11H2,1-2H3,(H,26,29)
• InChIKey: IJJKUEJRZJIRGK-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 93.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate?

The IUPAC name of 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 144533755) is 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

What is the SMILES notation for 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate?

The canonical SMILES for 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(C#Cc2cc3c(s2)OS2=C(O)C4(CC4)C2=C3)c1NC(=O)OC(C)c1ccccc1.

What is the InChIKey of 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate?

The InChIKey is IJJKUEJRZJIRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5S2/c1-14-21(26-24(29)30-15(2)16-6-4-3-5-7-16)19(31-27-14)9-8-18-12-17-13-20-25(10-11-25)23(28)34(20)32-22(17)33-18/h3-7,12-13,15,28H,10-11H2,1-2H3,(H,26,29).

What are the key properties of 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate?

1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 492.58 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenylethyl N-[5-[2-(4-hydroxyspiro[2-oxa-3λ4,11-dithiatricyclo[6.3.0.03,6]undeca-1(8),3,6,9-tetraene-5,1'-cyclopropane]-10-yl)ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 144533755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).