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

C45H58F6N6O11S2 — CID 50913677

About N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]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-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 50913677) has the molecular formula C45H58F6N6O11S2 and a molecular weight of 1037.11 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-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]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-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 50913677
• Molecular Formula: C45H58F6N6O11S2
• Molecular Weight: 1037.11 g/mol
• Exact Mass: 1036.35
• IUPAC Name: N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)c1OC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H56N6O7S2.2C2HF3O2/c1-5-46(20-17-42-16-11-30-9-10-33(48)35-37(30)56-40(51)44-35)34(49)13-23-53-22-12-29-7-6-8-31(36(29)52-4)25-45-18-14-41(15-19-45)27-47(21-24-54-41)39(50)32-26-55-38(43-32)28(2)3;2*3-2(4,5)1(6)7/h6-10,26,28,42,48H,5,11-25,27H2,1-4H3,(H,44,51);2*(H,6,7)
• InChIKey: COAPUSHNMCAALN-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 224.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.11
LogP ≤ 5	6.29
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-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]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-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 50913677) is N-ethyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]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-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]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-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(CN2CCC3(CC2)CN(C(=O)c2csc(C(C)C)n2)CCO3)c1OC.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-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is COAPUSHNMCAALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N6O7S2.2C2HF3O2/c1-5-46(20-17-42-16-11-30-9-10-33(48)35-37(30)56-40(51)44-35)34(49)13-23-53-22-12-29-7-6-8-31(36(29)52-4)25-45-18-14-41(15-19-45)27-47(21-24-54-41)39(50)32-26-55-38(43-32)28(2)3;2*3-2(4,5)1(6)7/h6-10,26,28,42,48H,5,11-25,27H2,1-4H3,(H,44,51);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-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]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-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1037.11 g/mol, XLogP of 6.29, 18 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-[2-methoxy-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 50913677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).