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

C37H44N4O5S — CID 25016528

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
SMILESCN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIInChI=1S/C37H44N4O5S/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/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)/t32?,37-/m0/s1
InChIKeyUDDFDLWZGCCDKC-SLXAZOFISA-N
MW656.85 g/mol
LogP5.64
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

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 (PubChem CID 25016528) has the molecular formula C37H44N4O5S and a molecular weight of 656.85 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.

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
PubChem CID25016528
Molecular FormulaC37H44N4O5S
Molecular Weight656.85 g/mol
Exact Mass656.30
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
SMILESCN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIInChI=1S/C37H44N4O5S/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/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)/t32?,37-/m0/s1
InChIKeyUDDFDLWZGCCDKC-SLXAZOFISA-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-[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 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?
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 (CID 25016528) 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.
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?
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 is CN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)sc23)c1.
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?
The InChIKey is UDDFDLWZGCCDKC-SLXAZOFISA-N. The full InChI is InChI=1S/C37H44N4O5S/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/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)/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?
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 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-[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 is sourced from PubChem (CID 25016528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).