8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine

C27H18BrN5O2 — CID 159282692

IUPAC8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine
SMILESN#Cc1ccc2cccc(-c3coc(N)n3)c2c1.Nc1nc(-c2cccc3ccc(Br)cc23)co1
InChIInChI=1S/C14H9N3O.C13H9BrN2O/c15-7-9-4-5-10-2-1-3-11(12(10)6-9)13-8-18-14(16)17-13;14-9-5-4-8-2-1-3-10(11(8)6-9)12-7-17-13(15)16-12/h1-6,8H,(H2,16,17);1-7H,(H2,15,16)
InChIKeyKZCUORKXILSQCB-UHFFFAOYSA-N
MW524.38 g/mol
LogP6.79
Rot. Bonds2

About 8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine

8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine (PubChem CID 159282692) has the molecular formula C27H18BrN5O2 and a molecular weight of 524.38 g/mol. Its IUPAC name is 8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine.

Molecular Properties

Compound Name8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine
PubChem CID159282692
Molecular FormulaC27H18BrN5O2
Molecular Weight524.38 g/mol
Exact Mass523.06
IUPAC Name8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine
SMILESN#Cc1ccc2cccc(-c3coc(N)n3)c2c1.Nc1nc(-c2cccc3ccc(Br)cc23)co1
InChIInChI=1S/C14H9N3O.C13H9BrN2O/c15-7-9-4-5-10-2-1-3-11(12(10)6-9)13-8-18-14(16)17-13;14-9-5-4-8-2-1-3-10(11(8)6-9)12-7-17-13(15)16-12/h1-6,8H,(H2,16,17);1-7H,(H2,15,16)
InChIKeyKZCUORKXILSQCB-UHFFFAOYSA-N
XLogP6.79
TPSA127.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.38
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine?
The IUPAC name of 8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine (CID 159282692) is 8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine.
What is the SMILES notation for 8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine?
The canonical SMILES for 8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine is N#Cc1ccc2cccc(-c3coc(N)n3)c2c1.Nc1nc(-c2cccc3ccc(Br)cc23)co1.
What is the InChIKey of 8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine?
The InChIKey is KZCUORKXILSQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O.C13H9BrN2O/c15-7-9-4-5-10-2-1-3-11(12(10)6-9)13-8-18-14(16)17-13;14-9-5-4-8-2-1-3-10(11(8)6-9)12-7-17-13(15)16-12/h1-6,8H,(H2,16,17);1-7H,(H2,15,16).
What are the key properties of 8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine?
8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine has a molecular weight of 524.38 g/mol, XLogP of 6.79, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-amino-1,3-oxazol-4-yl)naphthalene-2-carbonitrile;4-(7-bromonaphthalen-1-yl)-1,3-oxazol-2-amine is sourced from PubChem (CID 159282692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).