5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile

C26H18N2OS — CID 177374138

IUPAC5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile
SMILESCC(c1ncc(-c2ccc(-c3ccc(C#N)s3)cc2)o1)c1cccc2ccccc12
InChIInChI=1S/C26H18N2OS/c1-17(22-8-4-6-18-5-2-3-7-23(18)22)26-28-16-24(29-26)19-9-11-20(12-10-19)25-14-13-21(15-27)30-25/h2-14,16-17H,1H3
InChIKeyZMLIHUMPPXUWJZ-UHFFFAOYSA-N
MW406.51 g/mol
LogP7.25
Rot. Bonds4

About 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile

5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile (PubChem CID 177374138) has the molecular formula C26H18N2OS and a molecular weight of 406.51 g/mol. Its IUPAC name is 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile
PubChem CID177374138
Molecular FormulaC26H18N2OS
Molecular Weight406.51 g/mol
Exact Mass406.11
IUPAC Name5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile
SMILESCC(c1ncc(-c2ccc(-c3ccc(C#N)s3)cc2)o1)c1cccc2ccccc12
InChIInChI=1S/C26H18N2OS/c1-17(22-8-4-6-18-5-2-3-7-23(18)22)26-28-16-24(29-26)19-9-11-20(12-10-19)25-14-13-21(15-27)30-25/h2-14,16-17H,1H3
InChIKeyZMLIHUMPPXUWJZ-UHFFFAOYSA-N
XLogP7.25
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile (CID 177374138) is 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile is CC(c1ncc(-c2ccc(-c3ccc(C#N)s3)cc2)o1)c1cccc2ccccc12.
What is the InChIKey of 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile?
The InChIKey is ZMLIHUMPPXUWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2OS/c1-17(22-8-4-6-18-5-2-3-7-23(18)22)26-28-16-24(29-26)19-9-11-20(12-10-19)25-14-13-21(15-27)30-25/h2-14,16-17H,1H3.
What are the key properties of 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile?
5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile has a molecular weight of 406.51 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1-naphthalen-1-ylethyl)-1,3-oxazol-5-yl]phenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 177374138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).