[2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

C37H39F6N5O8S2 — CID 87342620

IUPAC[2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESCC(C)c1ncc(C(=O)N2CCOC3(CCN(CCOc4ccc(CNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)cc4)CC3)C2)s1
InChIInChI=1S/C37H39F6N5O8S2/c1-21(2)30-45-19-27(57-30)31(49)48-14-16-54-35(20-48)9-11-47(12-10-35)13-15-53-23-5-3-22(4-6-23)17-44-18-26(56-33(51)37(41,42)43)24-7-8-25(55-32(50)36(38,39)40)28-29(24)58-34(52)46-28/h3-8,19,21,26,44H,9-18,20H2,1-2H3,(H,46,52)/t26-/m0/s1
InChIKeyCDWPYHVZDLRZER-SANMLTNESA-N
MW859.87 g/mol
LogP5.96
Rot. Bonds13

About [2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

[2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 87342620) has the molecular formula C37H39F6N5O8S2 and a molecular weight of 859.87 g/mol. Its IUPAC name is [2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID87342620
Molecular FormulaC37H39F6N5O8S2
Molecular Weight859.87 g/mol
Exact Mass859.21
IUPAC Name[2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESCC(C)c1ncc(C(=O)N2CCOC3(CCN(CCOc4ccc(CNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)cc4)CC3)C2)s1
InChIInChI=1S/C37H39F6N5O8S2/c1-21(2)30-45-19-27(57-30)31(49)48-14-16-54-35(20-48)9-11-47(12-10-35)13-15-53-23-5-3-22(4-6-23)17-44-18-26(56-33(51)37(41,42)43)24-7-8-25(55-32(50)36(38,39)40)28-29(24)58-34(52)46-28/h3-8,19,21,26,44H,9-18,20H2,1-2H3,(H,46,52)/t26-/m0/s1
InChIKeyCDWPYHVZDLRZER-SANMLTNESA-N
XLogP5.96
TPSA152.39 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.87
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (CID 87342620) is [2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is CC(C)c1ncc(C(=O)N2CCOC3(CCN(CCOc4ccc(CNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)cc4)CC3)C2)s1.
What is the InChIKey of [2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is CDWPYHVZDLRZER-SANMLTNESA-N. The full InChI is InChI=1S/C37H39F6N5O8S2/c1-21(2)30-45-19-27(57-30)31(49)48-14-16-54-35(20-48)9-11-47(12-10-35)13-15-53-23-5-3-22(4-6-23)17-44-18-26(56-33(51)37(41,42)43)24-7-8-25(55-32(50)36(38,39)40)28-29(24)58-34(52)46-28/h3-8,19,21,26,44H,9-18,20H2,1-2H3,(H,46,52)/t26-/m0/s1.
What are the key properties of [2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
[2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 859.87 g/mol, XLogP of 5.96, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-7-[(1R)-2-[[4-[2-[4-(2-propan-2-yl-1,3-thiazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87342620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).