4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile

C20H26N2OS — CID 102342006

IUPAC4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile
SMILESCCCCCCCCCCOc1ncc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C20H26N2OS/c1-2-3-4-5-6-7-8-9-14-23-20-22-16-19(24-20)18-12-10-17(15-21)11-13-18/h10-13,16H,2-9,14H2,1H3
InChIKeyAYIRWOYIQYZUCT-UHFFFAOYSA-N
MW342.51 g/mol
LogP6.20
Rot. Bonds11

About 4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile

4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile (PubChem CID 102342006) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile
PubChem CID102342006
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile
SMILESCCCCCCCCCCOc1ncc(-c2ccc(C#N)cc2)s1
InChIInChI=1S/C20H26N2OS/c1-2-3-4-5-6-7-8-9-14-23-20-22-16-19(24-20)18-12-10-17(15-21)11-13-18/h10-13,16H,2-9,14H2,1H3
InChIKeyAYIRWOYIQYZUCT-UHFFFAOYSA-N
XLogP6.20
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
4-decoxybenzonitrile
CID 19021371
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-[4-[7-[4-(5-dodecylpyrimidin-2-yl)phenoxy]heptoxy]phenyl]benzonitrile
CID 101334798
6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19841809
3-[2-[4-[2-[4-[5-[4-[2-[4-[2-(4-cyanophenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]benzonitrile
CID 102424941
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-(5-butoxypyrazin-2-yl)benzonitrile
CID 71330453
4-[2-[5-[2-(4-heptoxyphenyl)ethynyl]-2-pyridinyl]ethynyl]benzonitrile
CID 58721256

Frequently Asked Questions

What is the IUPAC name of 4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile?
The IUPAC name of 4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile (CID 102342006) is 4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile.
What is the SMILES notation for 4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile?
The canonical SMILES for 4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile is CCCCCCCCCCOc1ncc(-c2ccc(C#N)cc2)s1.
What is the InChIKey of 4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile?
The InChIKey is AYIRWOYIQYZUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-2-3-4-5-6-7-8-9-14-23-20-22-16-19(24-20)18-12-10-17(15-21)11-13-18/h10-13,16H,2-9,14H2,1H3.
What are the key properties of 4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile?
4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile has a molecular weight of 342.51 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-decoxy-1,3-thiazol-5-yl)benzonitrile is sourced from PubChem (CID 102342006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).