2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide

C23H27FN4O2 — CID 67836631

IUPAC2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide
SMILESNc1ccccc1C(=O)NCCCCN1CCC(c2onc3cc(F)ccc23)CC1
InChIInChI=1S/C23H27FN4O2/c24-17-7-8-19-21(15-17)27-30-22(19)16-9-13-28(14-10-16)12-4-3-11-26-23(29)18-5-1-2-6-20(18)25/h1-2,5-8,15-16H,3-4,9-14,25H2,(H,26,29)
InChIKeyDAQMHGFMXMXXOL-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.94
Rot. Bonds7

About 2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide

2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide (PubChem CID 67836631) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide
PubChem CID67836631
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide
SMILESNc1ccccc1C(=O)NCCCCN1CCC(c2onc3cc(F)ccc23)CC1
InChIInChI=1S/C23H27FN4O2/c24-17-7-8-19-21(15-17)27-30-22(19)16-9-13-28(14-10-16)12-4-3-11-26-23(29)18-5-1-2-6-20(18)25/h1-2,5-8,15-16H,3-4,9-14,25H2,(H,26,29)
InChIKeyDAQMHGFMXMXXOL-UHFFFAOYSA-N
XLogP3.94
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide?
The IUPAC name of 2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide (CID 67836631) is 2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide is Nc1ccccc1C(=O)NCCCCN1CCC(c2onc3cc(F)ccc23)CC1.
What is the InChIKey of 2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide?
The InChIKey is DAQMHGFMXMXXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c24-17-7-8-19-21(15-17)27-30-22(19)16-9-13-28(14-10-16)12-4-3-11-26-23(29)18-5-1-2-6-20(18)25/h1-2,5-8,15-16H,3-4,9-14,25H2,(H,26,29).
What are the key properties of 2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide?
2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide has a molecular weight of 410.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 67836631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).