[7-[(1R)-2-[2-[3-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate

C31H29F6N3O6S — CID 87293519

IUPAC[7-[(1R)-2-[2-[3-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccccc1CCNCc1cccc(CCNC[C@H](OC(=O)C(F)(F)F)c2ccc(OC(=O)C(F)(F)F)c3[nH]c(=O)sc23)c1
InChIInChI=1S/C31H29F6N3O6S/c1-44-22-8-3-2-7-20(22)12-14-38-16-19-6-4-5-18(15-19)11-13-39-17-24(46-28(42)31(35,36)37)21-9-10-23(45-27(41)30(32,33)34)25-26(21)47-29(43)40-25/h2-10,15,24,38-39H,11-14,16-17H2,1H3,(H,40,43)/t24-/m0/s1
InChIKeyZLFBFPGVCPKOTD-DEOSSOPVSA-N
MW685.64 g/mol
LogP5.38
Rot. Bonds14

About [7-[(1R)-2-[2-[3-[[2-(2-methoxyphenyl)ethylamino]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-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 87293519) has the molecular formula C31H29F6N3O6S and a molecular weight of 685.64 g/mol. Its IUPAC name is [7-[(1R)-2-[2-[3-[[2-(2-methoxyphenyl)ethylamino]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-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
PubChem CID87293519
Molecular FormulaC31H29F6N3O6S
Molecular Weight685.64 g/mol
Exact Mass685.17
IUPAC Name[7-[(1R)-2-[2-[3-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccccc1CCNCc1cccc(CCNC[C@H](OC(=O)C(F)(F)F)c2ccc(OC(=O)C(F)(F)F)c3[nH]c(=O)sc23)c1
InChIInChI=1S/C31H29F6N3O6S/c1-44-22-8-3-2-7-20(22)12-14-38-16-19-6-4-5-18(15-19)11-13-39-17-24(46-28(42)31(35,36)37)21-9-10-23(45-27(41)30(32,33)34)25-26(21)47-29(43)40-25/h2-10,15,24,38-39H,11-14,16-17H2,1H3,(H,40,43)/t24-/m0/s1
InChIKeyZLFBFPGVCPKOTD-DEOSSOPVSA-N
XLogP5.38
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.64
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-[[2-(2-hydroxyphenyl)ethylamino]methyl]phenyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
CID 24900871
[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
7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 24900751
[7-[(1R)-2-[2-[2-fluoro-3-[[4-(5-propan-2-ylthiophene-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 87342813
7-[(1R)-2-[2-[3-[[(2-ethoxyphenyl)methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 67165511
7-[1,2-dihydroxy-2-[2-[3-[[(2-methoxyphenyl)methyl-methylamino]methyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 69158023
[7-[(1R)-2-[2-[5-[[4-(2-tert-butyl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]thiophen-3-yl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate
CID 87343193
7-[(1R)-2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;2,2,2-trifluoroacetic acid
CID 68807424
N-[(3-ethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207330
2-[2-methoxy-4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]acetamide
CID 17207216
7-[2-[2-[3-[(2,2-diphenylethylamino)methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
CID 67166865
[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

Frequently Asked Questions

What is the IUPAC name of [7-[(1R)-2-[2-[3-[[2-(2-methoxyphenyl)ethylamino]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-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate (CID 87293519) is [7-[(1R)-2-[2-[3-[[2-(2-methoxyphenyl)ethylamino]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-[[2-(2-methoxyphenyl)ethylamino]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-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate is COc1ccccc1CCNCc1cccc(CCNC[C@H](OC(=O)C(F)(F)F)c2ccc(OC(=O)C(F)(F)F)c3[nH]c(=O)sc23)c1.
What is the InChIKey of [7-[(1R)-2-[2-[3-[[2-(2-methoxyphenyl)ethylamino]methyl]phenyl]ethylamino]-1-(2,2,2-trifluoroacetyl)oxyethyl]-2-oxo-3H-1,3-benzothiazol-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZLFBFPGVCPKOTD-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H29F6N3O6S/c1-44-22-8-3-2-7-20(22)12-14-38-16-19-6-4-5-18(15-19)11-13-39-17-24(46-28(42)31(35,36)37)21-9-10-23(45-27(41)30(32,33)34)25-26(21)47-29(43)40-25/h2-10,15,24,38-39H,11-14,16-17H2,1H3,(H,40,43)/t24-/m0/s1.
What are the key properties of [7-[(1R)-2-[2-[3-[[2-(2-methoxyphenyl)ethylamino]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-[[2-(2-methoxyphenyl)ethylamino]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 685.64 g/mol, XLogP of 5.38, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1R)-2-[2-[3-[[2-(2-methoxyphenyl)ethylamino]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 87293519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).