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

C25H25N5O3 — CID 137351045

IUPAC4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]pyridine-3-carbonitrile
SMILESCc1cc(-c2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)on2)ncc1C#N
InChIInChI=1S/C25H25N5O3/c1-14-6-22(27-9-17(14)8-26)23-7-18(33-29-23)11-30-10-15(2)28-24(12-30)19-4-5-20-21(16(19)3)13-32-25(20)31/h4-7,9,15,24,28H,10-13H2,1-3H3/t15-,24-/m0/s1
InChIKeyQPPFGSDLXUMGKP-OWJWWREXSA-N
MW443.51 g/mol
LogP3.43
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]-1,2-oxazol-3-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]-1,2-oxazol-3-yl]pyridine-3-carbonitrile (PubChem CID 137351045) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 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]-1,2-oxazol-3-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]-1,2-oxazol-3-yl]pyridine-3-carbonitrile
PubChem CID137351045
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]pyridine-3-carbonitrile
SMILESCc1cc(-c2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)on2)ncc1C#N
InChIInChI=1S/C25H25N5O3/c1-14-6-22(27-9-17(14)8-26)23-7-18(33-29-23)11-30-10-15(2)28-24(12-30)19-4-5-20-21(16(19)3)13-32-25(20)31/h4-7,9,15,24,28H,10-13H2,1-3H3/t15-,24-/m0/s1
InChIKeyQPPFGSDLXUMGKP-OWJWWREXSA-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-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

N-[(1R,3aS,6S,7R,7aS)-7-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-5,5-difluoro-1,6-dimethyl-3-oxo-4,6,7,7a-tetrahydro-1H-2-benzofuran-3a-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 121335756
Romk-IN-2
CID 137350497
US10501449, Example 130-I
CID 137350952
US10501449, Example 210-I
CID 137351017
US10723723, Example 82
CID 139388095
US10723723, Example 140
CID 139388168
US10723723, Example 137
CID 139388198
2-[1-[5-[5-[3-(Methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2-oxazol-3-yl]-2-pyridinyl]ethylamino]propanoic acid
CID 58554141
methyl 5-[6-(3,5-dimethylisoxazol-4-yl)-1-[(1S)-1-(2-pyridyl)ethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methyl-benzoate
CID 118059499
Methyl 4-[1-[(2-cyanophenyl)methyl]-6-(3,5-dimethylisoxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 118059790
5-cyano-4-methoxy-N-[1-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperidin-4-yl]pyridine-2-carboxamide
CID 132018794
4-methoxy-6-[6-methoxy-5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-pyridinyl]pyridine-3-carbonitrile
CID 137350517

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]-1,2-oxazol-3-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]-1,2-oxazol-3-yl]pyridine-3-carbonitrile (CID 137351045) is 4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-3-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]-1,2-oxazol-3-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]-1,2-oxazol-3-yl]pyridine-3-carbonitrile is Cc1cc(-c2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)on2)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]-1,2-oxazol-3-yl]pyridine-3-carbonitrile?
The InChIKey is QPPFGSDLXUMGKP-OWJWWREXSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-14-6-22(27-9-17(14)8-26)23-7-18(33-29-23)11-30-10-15(2)28-24(12-30)19-4-5-20-21(16(19)3)13-32-25(20)31/h4-7,9,15,24,28H,10-13H2,1-3H3/t15-,24-/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]-1,2-oxazol-3-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]-1,2-oxazol-3-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-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137351045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).