azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone

C19H23ClN2O3 — CID 24790206

IUPACazepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
SMILESCc1cc(OCc2cc(C(=O)N3CCCCCC3)no2)cc(C)c1Cl
InChIInChI=1S/C19H23ClN2O3/c1-13-9-15(10-14(2)18(13)20)24-12-16-11-17(21-25-16)19(23)22-7-5-3-4-6-8-22/h9-11H,3-8,12H2,1-2H3
InChIKeyXBOLVMCYOWDKMP-UHFFFAOYSA-N
MW362.86 g/mol
LogP4.54
Rot. Bonds4

About azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone

azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 24790206) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
PubChem CID24790206
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Nameazepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
SMILESCc1cc(OCc2cc(C(=O)N3CCCCCC3)no2)cc(C)c1Cl
InChIInChI=1S/C19H23ClN2O3/c1-13-9-15(10-14(2)18(13)20)24-12-16-11-17(21-25-16)19(23)22-7-5-3-4-6-8-22/h9-11H,3-8,12H2,1-2H3
InChIKeyXBOLVMCYOWDKMP-UHFFFAOYSA-N
XLogP4.54
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone (CID 24790206) is azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone is Cc1cc(OCc2cc(C(=O)N3CCCCCC3)no2)cc(C)c1Cl.
What is the InChIKey of azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is XBOLVMCYOWDKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-13-9-15(10-14(2)18(13)20)24-12-16-11-17(21-25-16)19(23)22-7-5-3-4-6-8-22/h9-11H,3-8,12H2,1-2H3.
What are the key properties of azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone?
azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 362.86 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 24790206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).