4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile

C25H25N5O2S — CID 137351504

IUPAC4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile
SMILESCc1cc(-c2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)s2)ncc1C#N
InChIInChI=1S/C25H25N5O2S/c1-14-6-22(27-8-17(14)7-26)24-28-9-18(33-24)11-30-10-15(2)29-23(12-30)19-4-5-20-21(16(19)3)13-32-25(20)31/h4-6,8-9,15,23,29H,10-13H2,1-3H3/t15-,23-/m0/s1
InChIKeyPRALQBBMYISJKT-WNSKOXEYSA-N
MW459.58 g/mol
LogP3.90
Rot. Bonds4

About 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile

4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile (PubChem CID 137351504) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile
PubChem CID137351504
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile
SMILESCc1cc(-c2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)s2)ncc1C#N
InChIInChI=1S/C25H25N5O2S/c1-14-6-22(27-8-17(14)7-26)24-28-9-18(33-24)11-30-10-15(2)29-23(12-30)19-4-5-20-21(16(19)3)13-32-25(20)31/h4-6,8-9,15,23,29H,10-13H2,1-3H3/t15-,23-/m0/s1
InChIKeyPRALQBBMYISJKT-WNSKOXEYSA-N
XLogP3.90
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

US10723723, Example 128
CID 139388176
1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 155529339
US10501449, Example 165-I
CID 137351132
US10723723, Example 111
CID 139388099
US10723723, Example 129
CID 139388140
[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
methyl 3-oxo-2-[5-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]thiophen-2-yl]-1H-isoindole-5-carboxylate
CID 68167799
Methyl 4-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate
CID 118050418
Methyl 3-[2-(butylsulfanylmethylsulfanyl)-3-cyano-6-(1,3-thiazol-2-yl)-4-pyridinyl]benzoate
CID 118050559
3-methyl-1-[6-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 135390671
3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 135390672
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile (CID 137351504) is 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile is Cc1cc(-c2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)s2)ncc1C#N.
What is the InChIKey of 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile?
The InChIKey is PRALQBBMYISJKT-WNSKOXEYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-14-6-22(27-8-17(14)7-26)24-28-9-18(33-24)11-30-10-15(2)29-23(12-30)19-4-5-20-21(16(19)3)13-32-25(20)31/h4-6,8-9,15,23,29H,10-13H2,1-3H3/t15-,23-/m0/s1.
What are the key properties of 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile?
4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 459.58 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-thiazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137351504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).