[7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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

C38H39F7N4O7S2 — CID 87343042

IUPAC[7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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
SMILESCC(C)c1cc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)c4F)CC3)C2)cs1
InChIInChI=1S/C38H39F7N4O7S2/c1-21(2)28-16-24(19-57-28)32(50)49-14-15-54-36(20-49)9-12-48(13-10-36)18-23-5-3-4-22(29(23)39)8-11-46-17-27(56-34(52)38(43,44)45)25-6-7-26(55-33(51)37(40,41)42)30-31(25)58-35(53)47-30/h3-7,16,19,21,27,46H,8-15,17-18,20H2,1-2H3,(H,47,53)/t27-/m0/s1
InChIKeyLCXJGZMSANTXIJ-MHZLTWQESA-N
MW860.87 g/mol
LogP6.87
Rot. Bonds12

About [7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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 87343042) has the molecular formula C38H39F7N4O7S2 and a molecular weight of 860.87 g/mol. Its IUPAC name is [7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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 CID87343042
Molecular FormulaC38H39F7N4O7S2
Molecular Weight860.87 g/mol
Exact Mass860.21
IUPAC Name[7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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
SMILESCC(C)c1cc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)c4F)CC3)C2)cs1
InChIInChI=1S/C38H39F7N4O7S2/c1-21(2)28-16-24(19-57-28)32(50)49-14-15-54-36(20-49)9-12-48(13-10-36)18-23-5-3-4-22(29(23)39)8-11-46-17-27(56-34(52)38(43,44)45)25-6-7-26(55-33(51)37(40,41)42)30-31(25)58-35(53)47-30/h3-7,16,19,21,27,46H,8-15,17-18,20H2,1-2H3,(H,47,53)/t27-/m0/s1
InChIKeyLCXJGZMSANTXIJ-MHZLTWQESA-N
XLogP6.87
TPSA130.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.87
LogP ≤ 56.87
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-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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 87343042) is [7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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 CC(C)c1cc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNC[C@H](OC(=O)C(F)(F)F)c5ccc(OC(=O)C(F)(F)F)c6[nH]c(=O)sc56)c4F)CC3)C2)cs1.
What is the InChIKey of [7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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 LCXJGZMSANTXIJ-MHZLTWQESA-N. The full InChI is InChI=1S/C38H39F7N4O7S2/c1-21(2)28-16-24(19-57-28)32(50)49-14-15-54-36(20-49)9-12-48(13-10-36)18-23-5-3-4-22(29(23)39)8-11-46-17-27(56-34(52)38(43,44)45)25-6-7-26(55-33(51)37(40,41)42)30-31(25)58-35(53)47-30/h3-7,16,19,21,27,46H,8-15,17-18,20H2,1-2H3,(H,47,53)/t27-/m0/s1.
What are the key properties of [7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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 860.87 g/mol, XLogP of 6.87, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-3-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 87343042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).