4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile

C23H21N3O3S — CID 155559250

IUPAC4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)s2)ccc1C#N
InChIInChI=1S/C23H21N3O3S/c1-13-7-15(3-4-16(13)8-24)22-26-10-17(30-22)9-25-11-21(27)18-5-6-19-20(14(18)2)12-29-23(19)28/h3-7,10,21,25,27H,9,11-12H2,1-2H3/t21-/m0/s1
InChIKeyTXUANYDUCOLQJE-NRFANRHFSA-N
MW419.51 g/mol
LogP3.79
Rot. Bonds6

About 4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile

4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile (PubChem CID 155559250) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile
PubChem CID155559250
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)s2)ccc1C#N
InChIInChI=1S/C23H21N3O3S/c1-13-7-15(3-4-16(13)8-24)22-26-10-17(30-22)9-25-11-21(27)18-5-6-19-20(14(18)2)12-29-23(19)28/h3-7,10,21,25,27H,9,11-12H2,1-2H3/t21-/m0/s1
InChIKeyTXUANYDUCOLQJE-NRFANRHFSA-N
XLogP3.79
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile (CID 155559250) is 4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile is Cc1cc(-c2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)s2)ccc1C#N.
What is the InChIKey of 4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile?
The InChIKey is TXUANYDUCOLQJE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-13-7-15(3-4-16(13)8-24)22-26-10-17(30-22)9-25-11-21(27)18-5-6-19-20(14(18)2)12-29-23(19)28/h3-7,10,21,25,27H,9,11-12H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile?
4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile has a molecular weight of 419.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-2-methylbenzonitrile is sourced from PubChem (CID 155559250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).