7-[(1R)-2-[2-[4-[[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

C37H44N4O5S — CID 25016787

IUPAC7-[(1R)-2-[2-[4-[[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
SMILESCN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C37H44N4O5S/c1-41(21-19-29-22-39-35(46-29)37(45,27-8-4-2-5-9-27)28-10-6-3-7-11-28)24-26-14-12-25(13-15-26)18-20-38-23-32(43)30-16-17-31(42)33-34(30)47-36(44)40-33/h2,4-5,8-9,12-17,22,28,32,38,42-43,45H,3,6-7,10-11,18-21,23-24H2,1H3,(H,40,44)/t32-,37-/m0/s1
InChIKeyYDNDPZBINRBAOG-OCZFFWILSA-N
MW656.85 g/mol
LogP5.64
Rot. Bonds14

About 7-[(1R)-2-[2-[4-[[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

7-[(1R)-2-[2-[4-[[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 (PubChem CID 25016787) has the molecular formula C37H44N4O5S and a molecular weight of 656.85 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[4-[[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.

Molecular Properties

Compound Name7-[(1R)-2-[2-[4-[[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
PubChem CID25016787
Molecular FormulaC37H44N4O5S
Molecular Weight656.85 g/mol
Exact Mass656.30
IUPAC Name7-[(1R)-2-[2-[4-[[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
SMILESCN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIInChI=1S/C37H44N4O5S/c1-41(21-19-29-22-39-35(46-29)37(45,27-8-4-2-5-9-27)28-10-6-3-7-11-28)24-26-14-12-25(13-15-26)18-20-38-23-32(43)30-16-17-31(42)33-34(30)47-36(44)40-33/h2,4-5,8-9,12-17,22,28,32,38,42-43,45H,3,6-7,10-11,18-21,23-24H2,1H3,(H,40,44)/t32-,37-/m0/s1
InChIKeyYDNDPZBINRBAOG-OCZFFWILSA-N
XLogP5.64
TPSA134.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 55.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[(1R)-2-[2-[4-[[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 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-[4-[[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?
The IUPAC name of 7-[(1R)-2-[2-[4-[[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 (CID 25016787) is 7-[(1R)-2-[2-[4-[[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.
What is the SMILES notation for 7-[(1R)-2-[2-[4-[[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?
The canonical SMILES for 7-[(1R)-2-[2-[4-[[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 is CN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1.
What is the InChIKey of 7-[(1R)-2-[2-[4-[[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?
The InChIKey is YDNDPZBINRBAOG-OCZFFWILSA-N. The full InChI is InChI=1S/C37H44N4O5S/c1-41(21-19-29-22-39-35(46-29)37(45,27-8-4-2-5-9-27)28-10-6-3-7-11-28)24-26-14-12-25(13-15-26)18-20-38-23-32(43)30-16-17-31(42)33-34(30)47-36(44)40-33/h2,4-5,8-9,12-17,22,28,32,38,42-43,45H,3,6-7,10-11,18-21,23-24H2,1H3,(H,40,44)/t32-,37-/m0/s1.
What are the key properties of 7-[(1R)-2-[2-[4-[[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?
7-[(1R)-2-[2-[4-[[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 has a molecular weight of 656.85 g/mol, XLogP of 5.64, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[2-[4-[[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 is sourced from PubChem (CID 25016787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).