1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one

C28H33N3O3 — CID 46378853

IUPAC1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1
InChIInChI=1S/C28H33N3O3/c1-20(27(32)30-15-7-2-3-8-16-30)21-13-17-31(18-14-21)28(33)23-11-12-24-25(19-23)34-26(29-24)22-9-5-4-6-10-22/h4-6,9-12,19-21H,2-3,7-8,13-18H2,1H3
InChIKeyDTNZNYCDOZDTHE-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.39
Rot. Bonds4

About 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one

1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one (PubChem CID 46378853) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one
PubChem CID46378853
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one
SMILESCC(C(=O)N1CCCCCC1)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1
InChIInChI=1S/C28H33N3O3/c1-20(27(32)30-15-7-2-3-8-16-30)21-13-17-31(18-14-21)28(33)23-11-12-24-25(19-23)34-26(29-24)22-9-5-4-6-10-22/h4-6,9-12,19-21H,2-3,7-8,13-18H2,1H3
InChIKeyDTNZNYCDOZDTHE-UHFFFAOYSA-N
XLogP5.39
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one (CID 46378853) is 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one is CC(C(=O)N1CCCCCC1)C1CCN(C(=O)c2ccc3nc(-c4ccccc4)oc3c2)CC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one?
The InChIKey is DTNZNYCDOZDTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-20(27(32)30-15-7-2-3-8-16-30)21-13-17-31(18-14-21)28(33)23-11-12-24-25(19-23)34-26(29-24)22-9-5-4-6-10-22/h4-6,9-12,19-21H,2-3,7-8,13-18H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one?
1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one has a molecular weight of 459.59 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[1-(2-phenyl-1,3-benzoxazole-6-carbonyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 46378853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).