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

C25H24N4O3S — CID 137350835

IUPAC6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2ncc(CN3CC[C@@H](O)[C@H](c4ccc5c(c4C)COC5=O)C3)s2)ncc1C#N
InChIInChI=1S/C25H24N4O3S/c1-14-7-22(27-9-16(14)8-26)24-28-10-17(33-24)11-29-6-5-23(30)20(12-29)18-3-4-19-21(15(18)2)13-32-25(19)31/h3-4,7,9-10,20,23,30H,5-6,11-13H2,1-2H3/t20-,23+/m0/s1
InChIKeyIOHMVZJPKKFEHK-NZQKXSOJSA-N
MW460.56 g/mol
LogP3.71
Rot. Bonds4

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

6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 137350835) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile
PubChem CID137350835
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-c2ncc(CN3CC[C@@H](O)[C@H](c4ccc5c(c4C)COC5=O)C3)s2)ncc1C#N
InChIInChI=1S/C25H24N4O3S/c1-14-7-22(27-9-16(14)8-26)24-28-10-17(33-24)11-29-6-5-23(30)20(12-29)18-3-4-19-21(15(18)2)13-32-25(19)31/h3-4,7,9-10,20,23,30H,5-6,11-13H2,1-2H3/t20-,23+/m0/s1
InChIKeyIOHMVZJPKKFEHK-NZQKXSOJSA-N
XLogP3.71
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10723723, Example 128
CID 139388176
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
US10723723, Example 111
CID 139388099
US10723723, Example 129
CID 139388140
US10723723, Example 22-II
CID 139388233
6-[[4-fluoro-1-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 71516582
6-[[4-fluoro-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 78094580
6-[[4-fluoro-1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]methylsulfanyl]pyridine-3-carbonitrile
CID 144554605
[1-[(2-Pyridin-2-yl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl 4-cyano-3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]thiophene-2-carboxylate
CID 58504199
tert-butyl 4-[1-{5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrol-2-yl}-2-(tetrahydro-2H-pyran-4-yl)ethyl]benzoate
CID 59331271
methyl 4-(4-(5-(6-cyclopropylpyridin-3-yl)thiazol-2-yl)-tetrahydro-2H-pyran-4-yl)benzoate
CID 66619234
6-[2-hydroxy-2-[4-[(2S)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 66644086

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile (CID 137350835) is 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-c2ncc(CN3CC[C@@H](O)[C@H](c4ccc5c(c4C)COC5=O)C3)s2)ncc1C#N.
What is the InChIKey of 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is IOHMVZJPKKFEHK-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-14-7-22(27-9-16(14)8-26)24-28-10-17(33-24)11-29-6-5-23(30)20(12-29)18-3-4-19-21(15(18)2)13-32-25(19)31/h3-4,7,9-10,20,23,30H,5-6,11-13H2,1-2H3/t20-,23+/m0/s1.
What are the key properties of 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile?
6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 460.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[(3R,4R)-4-hydroxy-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 137350835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).