5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one

C21H21N3O3S — CID 139388100

IUPAC5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1ncc(-c2ccc(CNCC(O)c3ccc4c(c3C)COC4=O)cn2)s1
InChIInChI=1S/C21H21N3O3S/c1-12-15(4-5-16-17(12)11-27-21(16)26)19(25)9-22-7-14-3-6-18(24-8-14)20-10-23-13(2)28-20/h3-6,8,10,19,22,25H,7,9,11H2,1-2H3
InChIKeyCQDOOSDIXZIWHD-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.32
Rot. Bonds6

About 5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 139388100) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID139388100
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1ncc(-c2ccc(CNCC(O)c3ccc4c(c3C)COC4=O)cn2)s1
InChIInChI=1S/C21H21N3O3S/c1-12-15(4-5-16-17(12)11-27-21(16)26)19(25)9-22-7-14-3-6-18(24-8-14)20-10-23-13(2)28-20/h3-6,8,10,19,22,25H,7,9,11H2,1-2H3
InChIKeyCQDOOSDIXZIWHD-UHFFFAOYSA-N
XLogP3.32
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 139388100) is 5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1ncc(-c2ccc(CNCC(O)c3ccc4c(c3C)COC4=O)cn2)s1.
What is the InChIKey of 5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is CQDOOSDIXZIWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-12-15(4-5-16-17(12)11-27-21(16)26)19(25)9-22-7-14-3-6-18(24-8-14)20-10-23-13(2)28-20/h3-6,8,10,19,22,25H,7,9,11H2,1-2H3.
What are the key properties of 5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 395.48 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-[[6-(2-methyl-1,3-thiazol-5-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 139388100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).