2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide

C22H22F3N7O2S — CID 162564809

About 2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide

2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 162564809) has the molecular formula C22H22F3N7O2S and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide
• PubChem CID: 162564809
• Molecular Formula: C22H22F3N7O2S
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.15
• IUPAC Name: 2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)Cn1cc(-c2ccc3c(c2)OCCc2sc(C(=N/CC(F)(F)F)/N=C/N)nc2-3)cn1
• InChI: InChI=1S/C22H22F3N7O2S/c1-31(2)18(33)10-32-9-14(8-29-32)13-3-4-15-16(7-13)34-6-5-17-19(15)30-21(35-17)20(28-12-26)27-11-22(23,24)25/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H2,26,27,28)
• InChIKey: LIBIAZQGIAQCEL-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 110.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide (CID 162564809) is 2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1cc(-c2ccc3c(c2)OCCc2sc(C(=N/CC(F)(F)F)/N=C/N)nc2-3)cn1.

What is the InChIKey of 2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide?

The InChIKey is LIBIAZQGIAQCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2S/c1-31(2)18(33)10-32-9-14(8-29-32)13-3-4-15-16(7-13)34-6-5-17-19(15)30-21(35-17)20(28-12-26)27-11-22(23,24)25/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H2,26,27,28).

What are the key properties of 2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide?

2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 505.53 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[N-(aminomethylidene)-N'-(2,2,2-trifluoroethyl)carbamimidoyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 162564809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).