N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine

C22H19F3N4O4S — CID 168942380

About N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine

N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine (PubChem CID 168942380) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine.

Molecular Properties

• Compound Name: N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
• PubChem CID: 168942380
• Molecular Formula: C22H19F3N4O4S
• Molecular Weight: 492.48 g/mol
• Exact Mass: 492.11
• IUPAC Name: N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
• SMILES: COc1cccc(OC)c1SNc1noc2cc(Cn3ccc(C(F)(F)F)n3)c3c(c12)OCC3
• InChI: InChI=1S/C22H19F3N4O4S/c1-30-14-4-3-5-15(31-2)20(14)34-28-21-18-16(33-27-21)10-12(13-7-9-32-19(13)18)11-29-8-6-17(26-29)22(23,24)25/h3-6,8,10H,7,9,11H2,1-2H3,(H,27,28)
• InChIKey: CAISNCVGTQXQCR-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 83.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.48
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine?

The IUPAC name of N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine (CID 168942380) is N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine.

What is the SMILES notation for N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine?

The canonical SMILES for N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine is COc1cccc(OC)c1SNc1noc2cc(Cn3ccc(C(F)(F)F)n3)c3c(c12)OCC3.

What is the InChIKey of N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine?

The InChIKey is CAISNCVGTQXQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c1-30-14-4-3-5-15(31-2)20(14)34-28-21-18-16(33-27-21)10-12(13-7-9-32-19(13)18)11-29-8-6-17(26-29)22(23,24)25/h3-6,8,10H,7,9,11H2,1-2H3,(H,27,28).

What are the key properties of N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine?

N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine has a molecular weight of 492.48 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine is sourced from PubChem (CID 168942380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).