3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide

C25H29N3O3 — CID 53325496

IUPAC3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIInChI=1S/C25H29N3O3/c1-17(2)27-25(29)21-5-3-4-20(14-21)23-15-24(31-28-23)19-8-6-18(7-9-19)16-26-22-10-12-30-13-11-22/h3-9,14-15,17,22,26H,10-13,16H2,1-2H3,(H,27,29)
InChIKeyHZPGURGJRBWQDG-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.42
Rot. Bonds7

About 3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide

3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide (PubChem CID 53325496) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide
PubChem CID53325496
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1
InChIInChI=1S/C25H29N3O3/c1-17(2)27-25(29)21-5-3-4-20(14-21)23-15-24(31-28-23)19-8-6-18(7-9-19)16-26-22-10-12-30-13-11-22/h3-9,14-15,17,22,26H,10-13,16H2,1-2H3,(H,27,29)
InChIKeyHZPGURGJRBWQDG-UHFFFAOYSA-N
XLogP4.42
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide (CID 53325496) is 3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1.
What is the InChIKey of 3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide?
The InChIKey is HZPGURGJRBWQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(2)27-25(29)21-5-3-4-20(14-21)23-15-24(31-28-23)19-8-6-18(7-9-19)16-26-22-10-12-30-13-11-22/h3-9,14-15,17,22,26H,10-13,16H2,1-2H3,(H,27,29).
What are the key properties of 3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide?
3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide has a molecular weight of 419.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(oxan-4-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 53325496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).