5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile

C18H17N3O — CID 70701476

IUPAC5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
SMILESCCCCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIInChI=1S/C18H17N3O/c1-2-3-11-20-18-16(12-19)21-17(22-18)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,20H,2-3,11H2,1H3
InChIKeyDQAOHVACOIOLMC-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.58
Rot. Bonds5

About 5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile

5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile (PubChem CID 70701476) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
PubChem CID70701476
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
SMILESCCCCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIInChI=1S/C18H17N3O/c1-2-3-11-20-18-16(12-19)21-17(22-18)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,20H,2-3,11H2,1H3
InChIKeyDQAOHVACOIOLMC-UHFFFAOYSA-N
XLogP4.58
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile (CID 70701476) is 5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile is CCCCNc1oc(-c2cccc3ccccc23)nc1C#N.
What is the InChIKey of 5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is DQAOHVACOIOLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-2-3-11-20-18-16(12-19)21-17(22-18)15-10-6-8-13-7-4-5-9-14(13)15/h4-10,20H,2-3,11H2,1H3.
What are the key properties of 5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile?
5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 291.35 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 70701476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).