N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide

C25H28FN3O4 — CID 67691156

IUPACN-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1cc(C(C)=O)ccc1OCCCN1CCC(c2onc3cc(F)ccc23)CC1
InChIInChI=1S/C25H28FN3O4/c1-16(30)19-4-7-24(23(14-19)27-17(2)31)32-13-3-10-29-11-8-18(9-12-29)25-21-6-5-20(26)15-22(21)28-33-25/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,27,31)
InChIKeyFKZWHSYHIKVXAC-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.78
Rot. Bonds8

About N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide

N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide (PubChem CID 67691156) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
PubChem CID67691156
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC NameN-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
SMILESCC(=O)Nc1cc(C(C)=O)ccc1OCCCN1CCC(c2onc3cc(F)ccc23)CC1
InChIInChI=1S/C25H28FN3O4/c1-16(30)19-4-7-24(23(14-19)27-17(2)31)32-13-3-10-29-11-8-18(9-12-29)25-21-6-5-20(26)15-22(21)28-33-25/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,27,31)
InChIKeyFKZWHSYHIKVXAC-UHFFFAOYSA-N
XLogP4.78
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide?
The IUPAC name of N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide (CID 67691156) is N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide.
What is the SMILES notation for N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide?
The canonical SMILES for N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide is CC(=O)Nc1cc(C(C)=O)ccc1OCCCN1CCC(c2onc3cc(F)ccc23)CC1.
What is the InChIKey of N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide?
The InChIKey is FKZWHSYHIKVXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-16(30)19-4-7-24(23(14-19)27-17(2)31)32-13-3-10-29-11-8-18(9-12-29)25-21-6-5-20(26)15-22(21)28-33-25/h4-7,14-15,18H,3,8-13H2,1-2H3,(H,27,31).
What are the key properties of N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide?
N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide has a molecular weight of 453.51 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-2-[3-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide is sourced from PubChem (CID 67691156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).