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

C24H24N6O3 — CID 137351291

IUPAC4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
SMILESCc1cc(-c2nnc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)o2)ncc1C#N
InChIInChI=1S/C24H24N6O3/c1-13-6-20(26-8-16(13)7-25)23-29-28-22(33-23)11-30-9-14(2)27-21(10-30)17-4-5-18-19(15(17)3)12-32-24(18)31/h4-6,8,14,21,27H,9-12H2,1-3H3/t14-,21-/m0/s1
InChIKeyOEOVEZISRGLDOK-QKKBWIMNSA-N
MW444.50 g/mol
LogP2.83
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]-1,3,4-oxadiazol-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]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile (PubChem CID 137351291) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 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]-1,3,4-oxadiazol-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]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
PubChem CID137351291
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile
SMILESCc1cc(-c2nnc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)o2)ncc1C#N
InChIInChI=1S/C24H24N6O3/c1-13-6-20(26-8-16(13)7-25)23-29-28-22(33-23)11-30-9-14(2)27-21(10-30)17-4-5-18-19(15(17)3)12-32-24(18)31/h4-6,8,14,21,27H,9-12H2,1-3H3/t14-,21-/m0/s1
InChIKeyOEOVEZISRGLDOK-QKKBWIMNSA-N
XLogP2.83
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

US10501449, Example 83-I
CID 137351107
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 127-I
CID 137350966
US10501449, Example 22-I
CID 137350605
4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)-5-oxopiperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
CID 137350964
US10501449, Example 102-I
CID 135390592
US10501449, Example 130-I
CID 137350952
US10501449, Example 82-I
CID 137350962
US10501449, Example 210-I
CID 137351017
US10501449, Example 175-I
CID 137351454
US10501449, Example 121-I
CID 137351458
US10501449, Example 267-I
CID 145745940

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]-1,3,4-oxadiazol-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]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile (CID 137351291) is 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3,4-oxadiazol-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]-1,3,4-oxadiazol-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]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile is Cc1cc(-c2nnc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)o2)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]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile?
The InChIKey is OEOVEZISRGLDOK-QKKBWIMNSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-13-6-20(26-8-16(13)7-25)23-29-28-22(33-23)11-30-9-14(2)27-21(10-30)17-4-5-18-19(15(17)3)12-32-24(18)31/h4-6,8,14,21,27H,9-12H2,1-3H3/t14-,21-/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]-1,3,4-oxadiazol-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]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 444.50 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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]-1,3,4-oxadiazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137351291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).