4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile

C29H18FN3OS — CID 142093918

IUPAC4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(COC(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncs2)cc1F
InChIInChI=1S/C29H18FN3OS/c30-27-12-19(8-9-23(27)15-32)17-34-29(28-16-33-18-35-28)21-10-11-22(14-31)26(13-21)25-7-3-5-20-4-1-2-6-24(20)25/h1-13,16,18,29H,17H2
InChIKeyUVZUJSCISOYQOS-UHFFFAOYSA-N
MW475.55 g/mol
LogP7.15
Rot. Bonds6

About 4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile

4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile (PubChem CID 142093918) has the molecular formula C29H18FN3OS and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile
PubChem CID142093918
Molecular FormulaC29H18FN3OS
Molecular Weight475.55 g/mol
Exact Mass475.12
IUPAC Name4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(COC(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncs2)cc1F
InChIInChI=1S/C29H18FN3OS/c30-27-12-19(8-9-23(27)15-32)17-34-29(28-16-33-18-35-28)21-10-11-22(14-31)26(13-21)25-7-3-5-20-4-1-2-6-24(20)25/h1-13,16,18,29H,17H2
InChIKeyUVZUJSCISOYQOS-UHFFFAOYSA-N
XLogP7.15
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile (CID 142093918) is 4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile is N#Cc1ccc(COC(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncs2)cc1F.
What is the InChIKey of 4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is UVZUJSCISOYQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18FN3OS/c30-27-12-19(8-9-23(27)15-32)17-34-29(28-16-33-18-35-28)21-10-11-22(14-31)26(13-21)25-7-3-5-20-4-1-2-6-24(20)25/h1-13,16,18,29H,17H2.
What are the key properties of 4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile?
4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 475.55 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyano-3-naphthalen-1-ylphenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 142093918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).