4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile

C22H21BrN2O2S — CID 91181751

IUPAC4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile
SMILESCCCCC(Oc1ccc(C#N)cc1)Oc1ccc(-c2nc(C)sc2Br)cc1
InChIInChI=1S/C22H21BrN2O2S/c1-3-4-5-20(26-18-10-6-16(14-24)7-11-18)27-19-12-8-17(9-13-19)21-22(23)28-15(2)25-21/h6-13,20H,3-5H2,1-2H3
InChIKeyWBLIJAUHORVPTI-UHFFFAOYSA-N
MW457.39 g/mol
LogP6.73
Rot. Bonds8

About 4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile

4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile (PubChem CID 91181751) has the molecular formula C22H21BrN2O2S and a molecular weight of 457.39 g/mol. Its IUPAC name is 4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile
PubChem CID91181751
Molecular FormulaC22H21BrN2O2S
Molecular Weight457.39 g/mol
Exact Mass456.05
IUPAC Name4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile
SMILESCCCCC(Oc1ccc(C#N)cc1)Oc1ccc(-c2nc(C)sc2Br)cc1
InChIInChI=1S/C22H21BrN2O2S/c1-3-4-5-20(26-18-10-6-16(14-24)7-11-18)27-19-12-8-17(9-13-19)21-22(23)28-15(2)25-21/h6-13,20H,3-5H2,1-2H3
InChIKeyWBLIJAUHORVPTI-UHFFFAOYSA-N
XLogP6.73
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile?
The IUPAC name of 4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile (CID 91181751) is 4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile.
What is the SMILES notation for 4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile?
The canonical SMILES for 4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile is CCCCC(Oc1ccc(C#N)cc1)Oc1ccc(-c2nc(C)sc2Br)cc1.
What is the InChIKey of 4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile?
The InChIKey is WBLIJAUHORVPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2S/c1-3-4-5-20(26-18-10-6-16(14-24)7-11-18)27-19-12-8-17(9-13-19)21-22(23)28-15(2)25-21/h6-13,20H,3-5H2,1-2H3.
What are the key properties of 4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile?
4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile has a molecular weight of 457.39 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(5-bromo-2-methyl-1,3-thiazol-4-yl)phenoxy]pentoxy]benzonitrile is sourced from PubChem (CID 91181751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).