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N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide

C22H22BrN3O5 — CID 141253058

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide
SMILESCC(C)c1cc(-c2onc(C(=O)CCN)c2NC(=O)c2ccc(Br)cc2)c(O)cc1O
InChIInChI=1S/C22H22BrN3O5/c1-11(2)14-9-15(18(29)10-17(14)28)21-20(19(26-31-21)16(27)7-8-24)25-22(30)12-3-5-13(23)6-4-12/h3-6,9-11,28-29H,7-8,24H2,1-2H3,(H,25,30)
InChIKeyHMDPHXIDKGAZMF-UHFFFAOYSA-N
MW488.34 g/mol
LogP4.42
Rot. Bonds7

About N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide

N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide (PubChem CID 141253058) has the molecular formula C22H22BrN3O5 and a molecular weight of 488.34 g/mol. Its IUPAC name is N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide
PubChem CID141253058
Molecular FormulaC22H22BrN3O5
Molecular Weight488.34 g/mol
Exact Mass487.07
IUPAC NameN-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide
SMILESCC(C)c1cc(-c2onc(C(=O)CCN)c2NC(=O)c2ccc(Br)cc2)c(O)cc1O
InChIInChI=1S/C22H22BrN3O5/c1-11(2)14-9-15(18(29)10-17(14)28)21-20(19(26-31-21)16(27)7-8-24)25-22(30)12-3-5-13(23)6-4-12/h3-6,9-11,28-29H,7-8,24H2,1-2H3,(H,25,30)
InChIKeyHMDPHXIDKGAZMF-UHFFFAOYSA-N
XLogP4.42
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide?
The IUPAC name of N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide (CID 141253058) is N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide.
What is the SMILES notation for N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide?
The canonical SMILES for N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide is CC(C)c1cc(-c2onc(C(=O)CCN)c2NC(=O)c2ccc(Br)cc2)c(O)cc1O.
What is the InChIKey of N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide?
The InChIKey is HMDPHXIDKGAZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O5/c1-11(2)14-9-15(18(29)10-17(14)28)21-20(19(26-31-21)16(27)7-8-24)25-22(30)12-3-5-13(23)6-4-12/h3-6,9-11,28-29H,7-8,24H2,1-2H3,(H,25,30).
What are the key properties of N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide?
N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide has a molecular weight of 488.34 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide is sourced from PubChem (CID 141253058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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