5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile

C28H18N4OS — CID 142093903

IUPAC5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile
SMILESN#Cc1ccc(COC(c2cnc(C#N)c(-c3cccc4ccccc34)c2)c2cncs2)cc1
InChIInChI=1S/C28H18N4OS/c29-13-19-8-10-20(11-9-19)17-33-28(27-16-31-18-34-27)22-12-25(26(14-30)32-15-22)24-7-3-5-21-4-1-2-6-23(21)24/h1-12,15-16,18,28H,17H2
InChIKeyHUFRYXYXMJSDNT-UHFFFAOYSA-N
MW458.55 g/mol
LogP6.41
Rot. Bonds6

About 5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile

5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile (PubChem CID 142093903) has the molecular formula C28H18N4OS and a molecular weight of 458.55 g/mol. Its IUPAC name is 5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile
PubChem CID142093903
Molecular FormulaC28H18N4OS
Molecular Weight458.55 g/mol
Exact Mass458.12
IUPAC Name5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile
SMILESN#Cc1ccc(COC(c2cnc(C#N)c(-c3cccc4ccccc34)c2)c2cncs2)cc1
InChIInChI=1S/C28H18N4OS/c29-13-19-8-10-20(11-9-19)17-33-28(27-16-31-18-34-27)22-12-25(26(14-30)32-15-22)24-7-3-5-21-4-1-2-6-23(21)24/h1-12,15-16,18,28H,17H2
InChIKeyHUFRYXYXMJSDNT-UHFFFAOYSA-N
XLogP6.41
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-naphthalen-2-yl-4-[phenylmethoxy(1,3-thiazol-5-yl)methyl]benzonitrile
CID 142094131
2-naphthalen-1-yl-4-[pyridin-3-yl-[[4-(trifluoromethyl)phenyl]methoxy]methyl]benzonitrile
CID 142094152
6-[5-(4-cyano-3-naphthalen-1-ylphenyl)-3-(1,3-thiazol-5-ylmethyl)pentyl]pyridine-3-carbonitrile
CID 163837403
6-[[(4-cyanophenyl)-(1,3-thiazol-5-yl)methoxy]methyl]-1-methyl-5-(4-methylphenyl)-2-oxopyridine-3-carbonitrile
CID 118421548
4-[(3-chlorophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride
CID 70132734
5-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-(2-phenylphenyl)benzonitrile
CID 70135036
4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile
CID 18949024
4-[[[4-(aziridin-2-yl)phenyl]-pyridin-3-ylmethoxy]methyl]-2-naphthalen-1-ylbenzonitrile
CID 142093914
4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile
CID 70958881
4-[[1-(4-cyanophenyl)ethylamino]-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile;dihydrochloride
CID 70132806
1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrole-3-carbonitrile
CID 23646776
3-naphthalen-1-ylpyridine-4-carbonitrile
CID 45123369

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile?
The IUPAC name of 5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile (CID 142093903) is 5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile is N#Cc1ccc(COC(c2cnc(C#N)c(-c3cccc4ccccc34)c2)c2cncs2)cc1.
What is the InChIKey of 5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile?
The InChIKey is HUFRYXYXMJSDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4OS/c29-13-19-8-10-20(11-9-19)17-33-28(27-16-31-18-34-27)22-12-25(26(14-30)32-15-22)24-7-3-5-21-4-1-2-6-23(21)24/h1-12,15-16,18,28H,17H2.
What are the key properties of 5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile?
5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile has a molecular weight of 458.55 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyanophenyl)methoxy-(1,3-thiazol-5-yl)methyl]-3-naphthalen-1-ylpyridine-2-carbonitrile is sourced from PubChem (CID 142093903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).