7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C40H49N3O3S — CID 143732248

IUPAC7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCN(CCc1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1)CCc1ccc(C(C)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C40H49N3O3S/c1-40(32-9-5-3-6-10-32,33-11-7-4-8-12-33)36-20-18-34(46-36)24-28-43(2)27-23-30-15-13-29(14-16-30)21-25-41-26-22-31-17-19-35(44)37-38(31)47-39(45)42-37/h3,5-6,9-10,13-20,33,41,44H,4,7-8,11-12,21-28H2,1-2H3,(H,42,45)
InChIKeyJCZQDQHNHYOJCA-UHFFFAOYSA-N
MW651.92 g/mol
LogP7.87
Rot. Bonds15

About 7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 143732248) has the molecular formula C40H49N3O3S and a molecular weight of 651.92 g/mol. Its IUPAC name is 7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID143732248
Molecular FormulaC40H49N3O3S
Molecular Weight651.92 g/mol
Exact Mass651.35
IUPAC Name7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCN(CCc1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1)CCc1ccc(C(C)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C40H49N3O3S/c1-40(32-9-5-3-6-10-32,33-11-7-4-8-12-33)36-20-18-34(46-36)24-28-43(2)27-23-30-15-13-29(14-16-30)21-25-41-26-22-31-17-19-35(44)37-38(31)47-39(45)42-37/h3,5-6,9-10,13-20,33,41,44H,4,7-8,11-12,21-28H2,1-2H3,(H,42,45)
InChIKeyJCZQDQHNHYOJCA-UHFFFAOYSA-N
XLogP7.87
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.92
LogP ≤ 57.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-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-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 143732248) is 7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is CN(CCc1ccc(CCNCCc2ccc(O)c3[nH]c(=O)sc23)cc1)CCc1ccc(C(C)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of 7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is JCZQDQHNHYOJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3O3S/c1-40(32-9-5-3-6-10-32,33-11-7-4-8-12-33)36-20-18-34(46-36)24-28-43(2)27-23-30-15-13-29(14-16-30)21-25-41-26-22-31-17-19-35(44)37-38(31)47-39(45)42-37/h3,5-6,9-10,13-20,33,41,44H,4,7-8,11-12,21-28H2,1-2H3,(H,42,45).
What are the key properties of 7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 651.92 g/mol, XLogP of 7.87, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[4-[2-[2-[5-(1-cyclohexyl-1-phenylethyl)furan-2-yl]ethyl-methylamino]ethyl]phenyl]ethylamino]ethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 143732248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).