5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile

C27H21N3O — CID 121238612

IUPAC5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2cccc3ccccc23)oc1NCCc1cccc2ccccc12
InChIInChI=1S/C27H21N3O/c28-18-25-27(29-16-15-21-11-5-9-19-7-1-3-13-23(19)21)31-26(30-25)17-22-12-6-10-20-8-2-4-14-24(20)22/h1-14,29H,15-17H2
InChIKeyHANVMARJYFMNFK-UHFFFAOYSA-N
MW403.49 g/mol
LogP6.10
Rot. Bonds6

About 5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile

5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile (PubChem CID 121238612) has the molecular formula C27H21N3O and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
PubChem CID121238612
Molecular FormulaC27H21N3O
Molecular Weight403.49 g/mol
Exact Mass403.17
IUPAC Name5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2cccc3ccccc23)oc1NCCc1cccc2ccccc12
InChIInChI=1S/C27H21N3O/c28-18-25-27(29-16-15-21-11-5-9-19-7-1-3-13-23(19)21)31-26(30-25)17-22-12-6-10-20-8-2-4-14-24(20)22/h1-14,29H,15-17H2
InChIKeyHANVMARJYFMNFK-UHFFFAOYSA-N
XLogP6.10
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile (CID 121238612) is 5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(Cc2cccc3ccccc23)oc1NCCc1cccc2ccccc12.
What is the InChIKey of 5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is HANVMARJYFMNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O/c28-18-25-27(29-16-15-21-11-5-9-19-7-1-3-13-23(19)21)31-26(30-25)17-22-12-6-10-20-8-2-4-14-24(20)22/h1-14,29H,15-17H2.
What are the key properties of 5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile?
5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 403.49 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-naphthalen-1-ylethylamino)-2-(naphthalen-1-ylmethyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 121238612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).