N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)

C46H60F6N6O11S2 — CID 50913380

About N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)

N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 50913380) has the molecular formula C46H60F6N6O11S2 and a molecular weight of 1051.14 g/mol. Its IUPAC name is N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 50913380
• Molecular Formula: C46H60F6N6O11S2
• Molecular Weight: 1051.14 g/mol
• Exact Mass: 1050.37
• IUPAC Name: N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc(OCCCN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C42H58N6O7S2.2C2HF3O2/c1-4-47(22-18-43-17-12-32-8-11-35(49)37-38(32)57-41(52)45-37)36(50)14-26-53-25-13-31-6-9-33(10-7-31)54-24-5-19-46-20-15-42(16-21-46)29-48(23-27-55-42)40(51)34-28-56-39(44-34)30(2)3;2*3-2(4,5)1(6)7/h6-11,28,30,43,49H,4-5,12-27,29H2,1-3H3,(H,45,52);2*(H,6,7)
• InChIKey: WQROYQDGCKGVEW-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 224.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.14
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 50913380) is N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccc(OCCCN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WQROYQDGCKGVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N6O7S2.2C2HF3O2/c1-4-47(22-18-43-17-12-32-8-11-35(49)37-38(32)57-41(52)45-37)36(50)14-26-53-25-13-31-6-9-33(10-7-31)54-24-5-19-46-20-15-42(16-21-46)29-48(23-27-55-42)40(51)34-28-56-39(44-34)30(2)3;2*3-2(4,5)1(6)7/h6-11,28,30,43,49H,4-5,12-27,29H2,1-3H3,(H,45,52);2*(H,6,7).

What are the key properties of N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1051.14 g/mol, XLogP of 6.55, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[4-[3-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propoxy]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 50913380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).