N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide

C28H34N4O3 — CID 24738522

IUPACN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide
SMILESCc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(CCC(C)(C)C)CC4)cc3)oc12
InChIInChI=1S/C28H34N4O3/c1-19-15-20(17-29)16-24-26(19)35-27(31-24)21-5-7-22(8-6-21)30-25(33)18-34-23-9-12-32(13-10-23)14-11-28(2,3)4/h5-8,15-16,23H,9-14,18H2,1-4H3,(H,30,33)
InChIKeyGYCIVBDDQVAWPG-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.53
Rot. Bonds7

About N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide

N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide (PubChem CID 24738522) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide
PubChem CID24738522
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide
SMILESCc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(CCC(C)(C)C)CC4)cc3)oc12
InChIInChI=1S/C28H34N4O3/c1-19-15-20(17-29)16-24-26(19)35-27(31-24)21-5-7-22(8-6-21)30-25(33)18-34-23-9-12-32(13-10-23)14-11-28(2,3)4/h5-8,15-16,23H,9-14,18H2,1-4H3,(H,30,33)
InChIKeyGYCIVBDDQVAWPG-UHFFFAOYSA-N
XLogP5.53
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide?
The IUPAC name of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide (CID 24738522) is N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide.
What is the SMILES notation for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide?
The canonical SMILES for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide is Cc1cc(C#N)cc2nc(-c3ccc(NC(=O)COC4CCN(CCC(C)(C)C)CC4)cc3)oc12.
What is the InChIKey of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide?
The InChIKey is GYCIVBDDQVAWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-19-15-20(17-29)16-24-26(19)35-27(31-24)21-5-7-22(8-6-21)30-25(33)18-34-23-9-12-32(13-10-23)14-11-28(2,3)4/h5-8,15-16,23H,9-14,18H2,1-4H3,(H,30,33).
What are the key properties of N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide?
N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide has a molecular weight of 474.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-[1-(3,3-dimethylbutyl)piperidin-4-yl]oxyacetamide is sourced from PubChem (CID 24738522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).