[7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

C36H34F8N4O7S2 — CID 87343107

IUPAC[7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)N2CCOC3(CCN(Cc4cc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)cc(F)c4F)CC3)C2)s1
InChIInChI=1S/C36H34F8N4O7S2/c1-19-2-5-26(56-19)30(49)48-12-13-53-34(18-48)7-10-47(11-8-34)17-21-14-20(15-23(37)27(21)38)6-9-45-16-25(55-32(51)36(42,43)44)22-3-4-24(54-31(50)35(39,40)41)28-29(22)57-33(52)46-28/h2-5,14-15,25,45H,6-13,16-18H2,1H3,(H,46,52)/t25-/m0/s1
InChIKeyUWTLWVIWLZFDHY-VWLOTQADSA-N
MW850.81 g/mol
LogP6.19
Rot. Bonds11

About [7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

[7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 87343107) has the molecular formula C36H34F8N4O7S2 and a molecular weight of 850.81 g/mol. Its IUPAC name is [7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID87343107
Molecular FormulaC36H34F8N4O7S2
Molecular Weight850.81 g/mol
Exact Mass850.17
IUPAC Name[7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)N2CCOC3(CCN(Cc4cc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)cc(F)c4F)CC3)C2)s1
InChIInChI=1S/C36H34F8N4O7S2/c1-19-2-5-26(56-19)30(49)48-12-13-53-34(18-48)7-10-47(11-8-34)17-21-14-20(15-23(37)27(21)38)6-9-45-16-25(55-32(51)36(42,43)44)22-3-4-24(54-31(50)35(39,40)41)28-29(22)57-33(52)46-28/h2-5,14-15,25,45H,6-13,16-18H2,1H3,(H,46,52)/t25-/m0/s1
InChIKeyUWTLWVIWLZFDHY-VWLOTQADSA-N
XLogP6.19
TPSA130.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.81
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-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 [7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (CID 87343107) is [7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is Cc1ccc(C(=O)N2CCOC3(CCN(Cc4cc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)cc(F)c4F)CC3)C2)s1.
What is the InChIKey of [7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is UWTLWVIWLZFDHY-VWLOTQADSA-N. The full InChI is InChI=1S/C36H34F8N4O7S2/c1-19-2-5-26(56-19)30(49)48-12-13-53-34(18-48)7-10-47(11-8-34)17-21-14-20(15-23(37)27(21)38)6-9-45-16-25(55-32(51)36(42,43)44)22-3-4-24(54-31(50)35(39,40)41)28-29(22)57-33(52)46-28/h2-5,14-15,25,45H,6-13,16-18H2,1H3,(H,46,52)/t25-/m0/s1.
What are the key properties of [7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
[7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 850.81 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1R)-2-[2-[3,4-difluoro-5-[[4-(5-methylthiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87343107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).