2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one

C26H27N3O4S — CID 121291784

IUPAC2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1c([C@@H](O)CN2CCC3(CC2)CCN(c2snc4ccccc24)C3=O)ccc2c1COC2=O
InChIInChI=1S/C26H27N3O4S/c1-16-17(6-7-18-20(16)15-33-24(18)31)22(30)14-28-11-8-26(9-12-28)10-13-29(25(26)32)23-19-4-2-3-5-21(19)27-34-23/h2-7,22,30H,8-15H2,1H3/t22-/m0/s1
InChIKeyDQZIVEGAOLBAKB-QFIPXVFZSA-N
MW477.59 g/mol
LogP3.83
Rot. Bonds4

About 2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one

2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 121291784) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID121291784
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1c([C@@H](O)CN2CCC3(CC2)CCN(c2snc4ccccc24)C3=O)ccc2c1COC2=O
InChIInChI=1S/C26H27N3O4S/c1-16-17(6-7-18-20(16)15-33-24(18)31)22(30)14-28-11-8-26(9-12-28)10-13-29(25(26)32)23-19-4-2-3-5-21(19)27-34-23/h2-7,22,30H,8-15H2,1H3/t22-/m0/s1
InChIKeyDQZIVEGAOLBAKB-QFIPXVFZSA-N
XLogP3.83
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one (CID 121291784) is 2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one is Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2snc4ccccc24)C3=O)ccc2c1COC2=O.
What is the InChIKey of 2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is DQZIVEGAOLBAKB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-16-17(6-7-18-20(16)15-33-24(18)31)22(30)14-28-11-8-26(9-12-28)10-13-29(25(26)32)23-19-4-2-3-5-21(19)27-34-23/h2-7,22,30H,8-15H2,1H3/t22-/m0/s1.
What are the key properties of 2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one?
2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 477.59 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1-benzothiazol-3-yl)-8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 121291784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).