(E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide

C27H32F4N6O2S2 — CID 176992523

About (E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide

(E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide (PubChem CID 176992523) has the molecular formula C27H32F4N6O2S2 and a molecular weight of 612.72 g/mol. Its IUPAC name is (E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide
• PubChem CID: 176992523
• Molecular Formula: C27H32F4N6O2S2
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.20
• IUPAC Name: (E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide
• SMILES: CN1CCC(Nc2cccc3c(SC(F)(F)F)c(-c4coc(CNC(=O)C(/C=N/C(C)(C)C)=C/N)n4)sc23)C(F)C1
• InChI: InChI=1S/C27H32F4N6O2S2/c1-26(2,3)34-11-15(10-32)25(38)33-12-21-36-20(14-39-21)24-23(41-27(29,30)31)16-6-5-7-19(22(16)40-24)35-18-8-9-37(4)13-17(18)28/h5-7,10-11,14,17-18,35H,8-9,12-13,32H2,1-4H3,(H,33,38)/b15-10+,34-11+
• InChIKey: NKINQZJUMIFTMA-GGJSNEHVSA-N
• XLogP: 5.95
• TPSA: 108.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide (CID 176992523) is (E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide.

What is the SMILES notation for (E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide?

The canonical SMILES for (E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide is CN1CCC(Nc2cccc3c(SC(F)(F)F)c(-c4coc(CNC(=O)C(/C=N/C(C)(C)C)=C/N)n4)sc23)C(F)C1.

What is the InChIKey of (E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide?

The InChIKey is NKINQZJUMIFTMA-GGJSNEHVSA-N. The full InChI is InChI=1S/C27H32F4N6O2S2/c1-26(2,3)34-11-15(10-32)25(38)33-12-21-36-20(14-39-21)24-23(41-27(29,30)31)16-6-5-7-19(22(16)40-24)35-18-8-9-37(4)13-17(18)28/h5-7,10-11,14,17-18,35H,8-9,12-13,32H2,1-4H3,(H,33,38)/b15-10+,34-11+.

What are the key properties of (E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide?

(E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide has a molecular weight of 612.72 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-2-(tert-butyliminomethyl)-N-[[4-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(trifluoromethylsulfanyl)-1-benzothiophen-2-yl]-1,3-oxazol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 176992523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).