5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C25H28N4O3S — CID 130449374

IUPAC5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CCC3(CC2)CCN(c2snc4ncccc24)C3)ccc2c1COC2=O
InChIInChI=1S/C25H28N4O3S/c1-16-17(4-5-18-20(16)14-32-24(18)31)21(30)13-28-10-6-25(7-11-28)8-12-29(15-25)23-19-3-2-9-26-22(19)27-33-23/h2-5,9,21,30H,6-8,10-15H2,1H3
InChIKeyCHDYWFAUIXOBJZ-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.70
Rot. Bonds4

About 5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 130449374) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID130449374
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CN2CCC3(CC2)CCN(c2snc4ncccc24)C3)ccc2c1COC2=O
InChIInChI=1S/C25H28N4O3S/c1-16-17(4-5-18-20(16)14-32-24(18)31)21(30)13-28-10-6-25(7-11-28)8-12-29(15-25)23-19-3-2-9-26-22(19)27-33-23/h2-5,9,21,30H,6-8,10-15H2,1H3
InChIKeyCHDYWFAUIXOBJZ-UHFFFAOYSA-N
XLogP3.70
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-[1-hydroxy-2-[2-([1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 121283946
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
5-[(1R)-2-[3-(4-chloro-5-oxo-2H-furan-3-yl)-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 91810845
5-[2-(azetidin-1-yl)-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 154464322
5-[(1R)-1-hydroxy-2-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 130466213
6-[2-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
CID 121483477
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
3-[9-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-6-methylpyridazine-4-carbonitrile
CID 130388375
5-[(1R)-2-[3-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3,9-diazaspiro[5.5]undecan-9-yl]-1-hydroxyethyl]-4-methyl-3H-2-benzofuran-1-one
CID 130449660
5-[1-hydroxy-2-[8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decan-2-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 121283920
5-[(1R)-1-hydroxy-2-piperazin-1-ylethyl]-4-methyl-3H-2-benzofuran-1-one
CID 59568728
2-(4-chloro-1,2-thiazol-5-yl)-8-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-1-one
CID 130449658

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 130449374) is 5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C(O)CN2CCC3(CC2)CCN(c2snc4ncccc24)C3)ccc2c1COC2=O.
What is the InChIKey of 5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is CHDYWFAUIXOBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-16-17(4-5-18-20(16)14-32-24(18)31)21(30)13-28-10-6-25(7-11-28)8-12-29(15-25)23-19-3-2-9-26-22(19)27-33-23/h2-5,9,21,30H,6-8,10-15H2,1H3.
What are the key properties of 5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 464.59 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-[2-([1,2]thiazolo[3,4-b]pyridin-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 130449374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).