N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide

C37H43N5O6S — CID 25016526

IUPACN-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide
SMILESO=C(NCCNCCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C37H43N5O6S/c43-30-16-15-29(33-32(30)42-36(46)49-33)31(44)23-39-21-24-11-13-25(14-12-24)34(45)40-20-19-38-18-17-28-22-41-35(48-28)37(47,26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1,3-4,7-8,11-16,22,27,31,38-39,43-44,47H,2,5-6,9-10,17-21,23H2,(H,40,45)(H,42,46)/t31-,37-/m0/s1
InChIKeyQTXDQBGYHPSWDS-WOGQQFDQSA-N
MW685.85 g/mol
LogP4.48
Rot. Bonds15

About N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide

N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide (PubChem CID 25016526) has the molecular formula C37H43N5O6S and a molecular weight of 685.85 g/mol. Its IUPAC name is N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide
PubChem CID25016526
Molecular FormulaC37H43N5O6S
Molecular Weight685.85 g/mol
Exact Mass685.29
IUPAC NameN-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide
SMILESO=C(NCCNCCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C37H43N5O6S/c43-30-16-15-29(33-32(30)42-36(46)49-33)31(44)23-39-21-24-11-13-25(14-12-24)34(45)40-20-19-38-18-17-28-22-41-35(48-28)37(47,26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1,3-4,7-8,11-16,22,27,31,38-39,43-44,47H,2,5-6,9-10,17-21,23H2,(H,40,45)(H,42,46)/t31-,37-/m0/s1
InChIKeyQTXDQBGYHPSWDS-WOGQQFDQSA-N
XLogP4.48
TPSA172.74 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 54.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide?
The IUPAC name of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide (CID 25016526) is N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide.
What is the SMILES notation for N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide?
The canonical SMILES for N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide is O=C(NCCNCCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1.
What is the InChIKey of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide?
The InChIKey is QTXDQBGYHPSWDS-WOGQQFDQSA-N. The full InChI is InChI=1S/C37H43N5O6S/c43-30-16-15-29(33-32(30)42-36(46)49-33)31(44)23-39-21-24-11-13-25(14-12-24)34(45)40-20-19-38-18-17-28-22-41-35(48-28)37(47,26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1,3-4,7-8,11-16,22,27,31,38-39,43-44,47H,2,5-6,9-10,17-21,23H2,(H,40,45)(H,42,46)/t31-,37-/m0/s1.
What are the key properties of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide?
N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide has a molecular weight of 685.85 g/mol, XLogP of 4.48, 15 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide is sourced from PubChem (CID 25016526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).