5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile

C24H27N3OS — CID 158489870

IUPAC5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile
SMILESCCCCCCCCOc1ccc(Cc2nc(-c3ccc(C#N)nc3)cs2)cc1
InChIInChI=1S/C24H27N3OS/c1-2-3-4-5-6-7-14-28-22-12-8-19(9-13-22)15-24-27-23(18-29-24)20-10-11-21(16-25)26-17-20/h8-13,17-18H,2-7,14-15H2,1H3
InChIKeyHIOHXVRFJOOEJA-UHFFFAOYSA-N
MW405.57 g/mol
LogP6.41
Rot. Bonds11

About 5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile

5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile (PubChem CID 158489870) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is 5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile
PubChem CID158489870
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile
SMILESCCCCCCCCOc1ccc(Cc2nc(-c3ccc(C#N)nc3)cs2)cc1
InChIInChI=1S/C24H27N3OS/c1-2-3-4-5-6-7-14-28-22-12-8-19(9-13-22)15-24-27-23(18-29-24)20-10-11-21(16-25)26-17-20/h8-13,17-18H,2-7,14-15H2,1H3
InChIKeyHIOHXVRFJOOEJA-UHFFFAOYSA-N
XLogP6.41
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile (CID 158489870) is 5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile is CCCCCCCCOc1ccc(Cc2nc(-c3ccc(C#N)nc3)cs2)cc1.
What is the InChIKey of 5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile?
The InChIKey is HIOHXVRFJOOEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-2-3-4-5-6-7-14-28-22-12-8-19(9-13-22)15-24-27-23(18-29-24)20-10-11-21(16-25)26-17-20/h8-13,17-18H,2-7,14-15H2,1H3.
What are the key properties of 5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile?
5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile has a molecular weight of 405.57 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-octoxyphenyl)methyl]-1,3-thiazol-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 158489870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).