3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile

C24H21N3O2 — CID 175591990

IUPAC3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile
SMILESCc1ccc2c(c1)oc(=O)n2Cc1cc(-c2c(C)cc(C#N)cc2C)ncc1C
InChIInChI=1S/C24H21N3O2/c1-14-5-6-21-22(7-14)29-24(28)27(21)13-19-10-20(26-12-17(19)4)23-15(2)8-18(11-25)9-16(23)3/h5-10,12H,13H2,1-4H3
InChIKeyHRHHQDQTUCGXSN-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.81
Rot. Bonds3

About 3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile

3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile (PubChem CID 175591990) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile
PubChem CID175591990
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile
SMILESCc1ccc2c(c1)oc(=O)n2Cc1cc(-c2c(C)cc(C#N)cc2C)ncc1C
InChIInChI=1S/C24H21N3O2/c1-14-5-6-21-22(7-14)29-24(28)27(21)13-19-10-20(26-12-17(19)4)23-15(2)8-18(11-25)9-16(23)3/h5-10,12H,13H2,1-4H3
InChIKeyHRHHQDQTUCGXSN-UHFFFAOYSA-N
XLogP4.81
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile (CID 175591990) is 3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile is Cc1ccc2c(c1)oc(=O)n2Cc1cc(-c2c(C)cc(C#N)cc2C)ncc1C.
What is the InChIKey of 3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile?
The InChIKey is HRHHQDQTUCGXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-14-5-6-21-22(7-14)29-24(28)27(21)13-19-10-20(26-12-17(19)4)23-15(2)8-18(11-25)9-16(23)3/h5-10,12H,13H2,1-4H3.
What are the key properties of 3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile?
3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile has a molecular weight of 383.45 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[5-methyl-4-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 175591990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).