N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide

C21H23BrN4O3 — CID 167333600

IUPACN-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide
SMILESBr.CC(=O)Nc1ccc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)cc1
InChIInChI=1S/C21H22N4O3.BrH/c1-14(26)23-16-7-5-15(6-8-16)17-3-2-4-18(21(17)27)19-13-20(24-28-19)25-11-9-22-10-12-25;/h2-8,13,22,27H,9-12H2,1H3,(H,23,26);1H
InChIKeyOZSUYJJJSWJHHL-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.66
Rot. Bonds4

About N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide

N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide (PubChem CID 167333600) has the molecular formula C21H23BrN4O3 and a molecular weight of 459.34 g/mol. Its IUPAC name is N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide.

Molecular Properties

Compound NameN-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide
PubChem CID167333600
Molecular FormulaC21H23BrN4O3
Molecular Weight459.34 g/mol
Exact Mass458.10
IUPAC NameN-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide
SMILESBr.CC(=O)Nc1ccc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)cc1
InChIInChI=1S/C21H22N4O3.BrH/c1-14(26)23-16-7-5-15(6-8-16)17-3-2-4-18(21(17)27)19-13-20(24-28-19)25-11-9-22-10-12-25;/h2-8,13,22,27H,9-12H2,1H3,(H,23,26);1H
InChIKeyOZSUYJJJSWJHHL-UHFFFAOYSA-N
XLogP3.66
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide?
The IUPAC name of N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide (CID 167333600) is N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide.
What is the SMILES notation for N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide?
The canonical SMILES for N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide is Br.CC(=O)Nc1ccc(-c2cccc(-c3cc(N4CCNCC4)no3)c2O)cc1.
What is the InChIKey of N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide?
The InChIKey is OZSUYJJJSWJHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.BrH/c1-14(26)23-16-7-5-15(6-8-16)17-3-2-4-18(21(17)27)19-13-20(24-28-19)25-11-9-22-10-12-25;/h2-8,13,22,27H,9-12H2,1H3,(H,23,26);1H.
What are the key properties of N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide?
N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide has a molecular weight of 459.34 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]acetamide;hydrobromide is sourced from PubChem (CID 167333600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).