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

C23H27N3O6S2 — CID 121483474

IUPAC8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1c(C(O)CN2CCC3(CC2)CC(=O)N(c2ncc(S(C)(=O)=O)s2)C3)ccc2c1COC2=O
InChIInChI=1S/C23H27N3O6S2/c1-14-15(3-4-16-17(14)12-32-21(16)29)18(27)11-25-7-5-23(6-8-25)9-19(28)26(13-23)22-24-10-20(33-22)34(2,30)31/h3-4,10,18,27H,5-9,11-13H2,1-2H3
InChIKeyLGMSEVDHXQWKEI-UHFFFAOYSA-N
MW505.62 g/mol
LogP2.08
Rot. Bonds5

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

8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 121483474) has the molecular formula C23H27N3O6S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one
PubChem CID121483474
Molecular FormulaC23H27N3O6S2
Molecular Weight505.62 g/mol
Exact Mass505.13
IUPAC Name8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1c(C(O)CN2CCC3(CC2)CC(=O)N(c2ncc(S(C)(=O)=O)s2)C3)ccc2c1COC2=O
InChIInChI=1S/C23H27N3O6S2/c1-14-15(3-4-16-17(14)12-32-21(16)29)18(27)11-25-7-5-23(6-8-25)9-19(28)26(13-23)22-24-10-20(33-22)34(2,30)31/h3-4,10,18,27H,5-9,11-13H2,1-2H3
InChIKeyLGMSEVDHXQWKEI-UHFFFAOYSA-N
XLogP2.08
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one (CID 121483474) is 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one is Cc1c(C(O)CN2CCC3(CC2)CC(=O)N(c2ncc(S(C)(=O)=O)s2)C3)ccc2c1COC2=O.
What is the InChIKey of 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is LGMSEVDHXQWKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S2/c1-14-15(3-4-16-17(14)12-32-21(16)29)18(27)11-25-7-5-23(6-8-25)9-19(28)26(13-23)22-24-10-20(33-22)34(2,30)31/h3-4,10,18,27H,5-9,11-13H2,1-2H3.
What are the key properties of 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one?
8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 505.62 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2-(5-methylsulfonyl-1,3-thiazol-2-yl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 121483474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).