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

C25H25N5O3 — CID 137351017

IUPAC4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile
SMILESCc1cc(-c2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)no2)ncc1C#N
InChIInChI=1S/C25H25N5O3/c1-14-6-22(27-9-17(14)8-26)24-7-18(29-33-24)11-30-10-15(2)28-23(12-30)19-4-5-20-21(16(19)3)13-32-25(20)31/h4-7,9,15,23,28H,10-13H2,1-3H3/t15-,23-/m0/s1
InChIKeyQVTKZIBKHQUTRV-WNSKOXEYSA-N
MW443.51 g/mol
LogP3.43
Rot. Bonds4

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

4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile (PubChem CID 137351017) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile
PubChem CID137351017
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile
SMILESCc1cc(-c2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)no2)ncc1C#N
InChIInChI=1S/C25H25N5O3/c1-14-6-22(27-9-17(14)8-26)24-7-18(29-33-24)11-30-10-15(2)28-23(12-30)19-4-5-20-21(16(19)3)13-32-25(20)31/h4-7,9,15,23,28H,10-13H2,1-3H3/t15-,23-/m0/s1
InChIKeyQVTKZIBKHQUTRV-WNSKOXEYSA-N
XLogP3.43
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile (CID 137351017) is 4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile is Cc1cc(-c2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)no2)ncc1C#N.
What is the InChIKey of 4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile?
The InChIKey is QVTKZIBKHQUTRV-WNSKOXEYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-14-6-22(27-9-17(14)8-26)24-7-18(29-33-24)11-30-10-15(2)28-23(12-30)19-4-5-20-21(16(19)3)13-32-25(20)31/h4-7,9,15,23,28H,10-13H2,1-3H3/t15-,23-/m0/s1.
What are the key properties of 4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile?
4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile has a molecular weight of 443.51 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[3-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137351017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).