2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile

C17H21N3O — CID 4700369

IUPAC2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile
SMILESCCC(CC)c1nc(C#N)c(NC(C)c2ccccc2)o1
InChIInChI=1S/C17H21N3O/c1-4-13(5-2)16-20-15(11-18)17(21-16)19-12(3)14-9-7-6-8-10-14/h6-10,12-13,19H,4-5H2,1-3H3
InChIKeyKMYFLFUWXSRAQB-UHFFFAOYSA-N
MW283.38 g/mol
LogP4.62
Rot. Bonds6

About 2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile

2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 4700369) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID4700369
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile
SMILESCCC(CC)c1nc(C#N)c(NC(C)c2ccccc2)o1
InChIInChI=1S/C17H21N3O/c1-4-13(5-2)16-20-15(11-18)17(21-16)19-12(3)14-9-7-6-8-10-14/h6-10,12-13,19H,4-5H2,1-3H3
InChIKeyKMYFLFUWXSRAQB-UHFFFAOYSA-N
XLogP4.62
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile (CID 4700369) is 2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile is CCC(CC)c1nc(C#N)c(NC(C)c2ccccc2)o1.
What is the InChIKey of 2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is KMYFLFUWXSRAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-4-13(5-2)16-20-15(11-18)17(21-16)19-12(3)14-9-7-6-8-10-14/h6-10,12-13,19H,4-5H2,1-3H3.
What are the key properties of 2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile?
2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 283.38 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-5-(1-phenylethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4700369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).