N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)

C31H36Cl2F6N4O8S — CID 87354777

About N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87354777) has the molecular formula C31H36Cl2F6N4O8S and a molecular weight of 809.61 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87354777
• Molecular Formula: C31H36Cl2F6N4O8S
• Molecular Weight: 809.61 g/mol
• Exact Mass: 808.15
• IUPAC Name: N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCOCC1)NCCc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34Cl2N4O4S.2C2HF3O2/c28-21-3-1-18(17-22(21)29)5-11-31-24(35)7-13-33(20-8-15-37-16-9-20)14-12-30-10-6-19-2-4-23(34)25-26(19)38-27(36)32-25;2*3-2(4,5)1(6)7/h1-4,17,20,30,34H,5-16H2,(H,31,35)(H,32,36);2*(H,6,7)
• InChIKey: ZSAJASSEQVBLAM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 181.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 87354777) is N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) is O=C(CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCOCC1)NCCc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZSAJASSEQVBLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4O4S.2C2HF3O2/c28-21-3-1-18(17-22(21)29)5-11-31-24(35)7-13-33(20-8-15-37-16-9-20)14-12-30-10-6-19-2-4-23(34)25-26(19)38-27(36)32-25;2*3-2(4,5)1(6)7/h1-4,17,20,30,34H,5-16H2,(H,31,35)(H,32,36);2*(H,6,7).

What are the key properties of N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 809.61 g/mol, XLogP of 5.23, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichlorophenyl)ethyl]-3-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl-(oxan-4-yl)amino]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87354777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).