6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile

C22H20N4O3S — CID 139388176

IUPAC6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)s2)ncc1C#N
InChIInChI=1S/C22H20N4O3S/c1-12-5-19(25-7-14(12)6-23)21-26-9-15(30-21)8-24-10-20(27)16-3-4-17-18(13(16)2)11-29-22(17)28/h3-5,7,9,20,24,27H,8,10-11H2,1-2H3/t20-/m0/s1
InChIKeyNBABYGWJJCNTGT-FQEVSTJZSA-N
MW420.49 g/mol
LogP3.19
Rot. Bonds6

About 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile

6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 139388176) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile
PubChem CID139388176
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)s2)ncc1C#N
InChIInChI=1S/C22H20N4O3S/c1-12-5-19(25-7-14(12)6-23)21-26-9-15(30-21)8-24-10-20(27)16-3-4-17-18(13(16)2)11-29-22(17)28/h3-5,7,9,20,24,27H,8,10-11H2,1-2H3/t20-/m0/s1
InChIKeyNBABYGWJJCNTGT-FQEVSTJZSA-N
XLogP3.19
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1R)-1-hydroxy-2-[2-(6-methylsulfanyl-3-pyridinyl)-2,8-diazaspiro[4.5]decan-8-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 137632751
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
6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile
CID 71565788
6-[1-hydroxy-2-[[1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-2-yl]methylamino]ethyl]pyridine-3-carbonitrile
CID 71565860
US10723723, Example 3-II
CID 134523785
6-[1-hydroxy-2-[[(3R)-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile
CID 71565789
6-(1-Hydroxy-2-((R)-3-((R)-2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)ethylamino)pyrrolidin-1-yl)ethyl)nicotinonitrile
CID 71565791
US10723723, Example 4-II
CID 134524188
US10723723, Example 111
CID 139388099
US10723723, Example 129
CID 139388140
US10723723, Example 73
CID 139388169
US10723723, Example 22-II
CID 139388233

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile (CID 139388176) is 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-c2ncc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)s2)ncc1C#N.
What is the InChIKey of 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is NBABYGWJJCNTGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-12-5-19(25-7-14(12)6-23)21-26-9-15(30-21)8-24-10-20(27)16-3-4-17-18(13(16)2)11-29-22(17)28/h3-5,7,9,20,24,27H,8,10-11H2,1-2H3/t20-/m0/s1.
What are the key properties of 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile?
6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 420.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139388176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).