5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide

C21H25ClN4O3 — CID 24817715

IUPAC5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide
SMILESCc1cc(OCc2cc(C(=O)N(Cc3nccn3C)C(C)C)no2)cc(C)c1Cl
InChIInChI=1S/C21H25ClN4O3/c1-13(2)26(11-19-23-6-7-25(19)5)21(27)18-10-17(29-24-18)12-28-16-8-14(3)20(22)15(4)9-16/h6-10,13H,11-12H2,1-5H3
InChIKeyPRZMSGWVYQGRCY-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.31
Rot. Bonds7

About 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide

5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 24817715) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide
PubChem CID24817715
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide
SMILESCc1cc(OCc2cc(C(=O)N(Cc3nccn3C)C(C)C)no2)cc(C)c1Cl
InChIInChI=1S/C21H25ClN4O3/c1-13(2)26(11-19-23-6-7-25(19)5)21(27)18-10-17(29-24-18)12-28-16-8-14(3)20(22)15(4)9-16/h6-10,13H,11-12H2,1-5H3
InChIKeyPRZMSGWVYQGRCY-UHFFFAOYSA-N
XLogP4.31
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide (CID 24817715) is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide is Cc1cc(OCc2cc(C(=O)N(Cc3nccn3C)C(C)C)no2)cc(C)c1Cl.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is PRZMSGWVYQGRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-13(2)26(11-19-23-6-7-25(19)5)21(27)18-10-17(29-24-18)12-28-16-8-14(3)20(22)15(4)9-16/h6-10,13H,11-12H2,1-5H3.
What are the key properties of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide?
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24817715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).