7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)

C41H46F6N4O9S — CID 87737723

IUPAC7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)sc23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C37H44N4O5S.2C2HF3O2/c1-41(20-18-29-22-39-35(46-29)37(45,27-11-4-2-5-12-27)28-13-6-3-7-14-28)24-26-10-8-9-25(21-26)17-19-38-23-32(43)30-15-16-31(42)33-34(30)47-36(44)40-33;2*3-2(4,5)1(6)7/h2,4-5,8-12,15-16,21-22,28,32,38,42-43,45H,3,6-7,13-14,17-20,23-24H2,1H3,(H,40,44);2*(H,6,7)/t32?,37-;;/m0../s1
InChIKeyLPMQUABZMNLHEC-ZCBXDWRDSA-N
MW884.89 g/mol
LogP6.91
Rot. Bonds14

About 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)

7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87737723) has the molecular formula C41H46F6N4O9S and a molecular weight of 884.89 g/mol. Its IUPAC name is 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID87737723
Molecular FormulaC41H46F6N4O9S
Molecular Weight884.89 g/mol
Exact Mass884.29
IUPAC Name7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)sc23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C37H44N4O5S.2C2HF3O2/c1-41(20-18-29-22-39-35(46-29)37(45,27-11-4-2-5-12-27)28-13-6-3-7-14-28)24-26-10-8-9-25(21-26)17-19-38-23-32(43)30-15-16-31(42)33-34(30)47-36(44)40-33;2*3-2(4,5)1(6)7/h2,4-5,8-12,15-16,21-22,28,32,38,42-43,45H,3,6-7,13-14,17-20,23-24H2,1H3,(H,40,44);2*(H,6,7)/t32?,37-;;/m0../s1
InChIKeyLPMQUABZMNLHEC-ZCBXDWRDSA-N
XLogP6.91
TPSA209.45 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500884.89
LogP ≤ 56.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) (CID 87737723) is 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) is CN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)sc23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LPMQUABZMNLHEC-ZCBXDWRDSA-N. The full InChI is InChI=1S/C37H44N4O5S.2C2HF3O2/c1-41(20-18-29-22-39-35(46-29)37(45,27-11-4-2-5-12-27)28-13-6-3-7-14-28)24-26-10-8-9-25(21-26)17-19-38-23-32(43)30-15-16-31(42)33-34(30)47-36(44)40-33;2*3-2(4,5)1(6)7/h2,4-5,8-12,15-16,21-22,28,32,38,42-43,45H,3,6-7,13-14,17-20,23-24H2,1H3,(H,40,44);2*(H,6,7)/t32?,37-;;/m0../s1.
What are the key properties of 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid)?
7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 884.89 g/mol, XLogP of 6.91, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[3-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87737723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).