4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C26H25N3OS — CID 168585735

IUPAC4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(-c3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C26H25N3OS/c1-15-6-21(22(13-27)24(30)28-15)19-2-4-20(5-3-19)25-29-23(14-31-25)26-10-16-7-17(11-26)9-18(8-16)12-26/h2-6,14,16-18H,7-12H2,1H3,(H,28,30)
InChIKeyJEBRMVMVOSYULG-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.81
Rot. Bonds3

About 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168585735) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168585735
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(-c3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C26H25N3OS/c1-15-6-21(22(13-27)24(30)28-15)19-2-4-20(5-3-19)25-29-23(14-31-25)26-10-16-7-17(11-26)9-18(8-16)12-26/h2-6,14,16-18H,7-12H2,1H3,(H,28,30)
InChIKeyJEBRMVMVOSYULG-UHFFFAOYSA-N
XLogP5.81
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168585735) is 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccc(-c3nc(C45CC6CC(CC(C6)C4)C5)cs3)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is JEBRMVMVOSYULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-15-6-21(22(13-27)24(30)28-15)19-2-4-20(5-3-19)25-29-23(14-31-25)26-10-16-7-17(11-26)9-18(8-16)12-26/h2-6,14,16-18H,7-12H2,1H3,(H,28,30).
What are the key properties of 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 427.57 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-adamantyl)-1,3-thiazol-2-yl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168585735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).