N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

C20H22BrN3O3 — CID 159575423

IUPACN-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)NC2CCCCC2)c(Br)c1)c1cc(C2CC2)on1
InChIInChI=1S/C20H22BrN3O3/c21-16-10-14(23-20(26)17-11-18(27-24-17)12-6-7-12)8-9-15(16)19(25)22-13-4-2-1-3-5-13/h8-13H,1-7H2,(H,22,25)(H,23,26)
InChIKeyZJBMHBKKKYMIQX-UHFFFAOYSA-N
MW432.32 g/mol
LogP4.63
Rot. Bonds5

About N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 159575423) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
PubChem CID159575423
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC NameN-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)NC2CCCCC2)c(Br)c1)c1cc(C2CC2)on1
InChIInChI=1S/C20H22BrN3O3/c21-16-10-14(23-20(26)17-11-18(27-24-17)12-6-7-12)8-9-15(16)19(25)22-13-4-2-1-3-5-13/h8-13H,1-7H2,(H,22,25)(H,23,26)
InChIKeyZJBMHBKKKYMIQX-UHFFFAOYSA-N
XLogP4.63
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 159575423) is N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is O=C(Nc1ccc(C(=O)NC2CCCCC2)c(Br)c1)c1cc(C2CC2)on1.
What is the InChIKey of N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The InChIKey is ZJBMHBKKKYMIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c21-16-10-14(23-20(26)17-11-18(27-24-17)12-6-7-12)8-9-15(16)19(25)22-13-4-2-1-3-5-13/h8-13H,1-7H2,(H,22,25)(H,23,26).
What are the key properties of N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 432.32 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 159575423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).