1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone

C23H23BrN4O3 — CID 92518123

IUPAC1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone
SMILESCc1ccc(-c2nc(CC(=O)N3CCN(C(=O)c4ccccc4Br)[C@H](C)C3)no2)cc1
InChIInChI=1S/C23H23BrN4O3/c1-15-7-9-17(10-8-15)22-25-20(26-31-22)13-21(29)27-11-12-28(16(2)14-27)23(30)18-5-3-4-6-19(18)24/h3-10,16H,11-14H2,1-2H3/t16-/m1/s1
InChIKeyRYDVTEZQBURHON-MRXNPFEDSA-N
MW483.37 g/mol
LogP3.72
Rot. Bonds4

About 1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone

1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone (PubChem CID 92518123) has the molecular formula C23H23BrN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is 1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone
PubChem CID92518123
Molecular FormulaC23H23BrN4O3
Molecular Weight483.37 g/mol
Exact Mass482.10
IUPAC Name1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone
SMILESCc1ccc(-c2nc(CC(=O)N3CCN(C(=O)c4ccccc4Br)[C@H](C)C3)no2)cc1
InChIInChI=1S/C23H23BrN4O3/c1-15-7-9-17(10-8-15)22-25-20(26-31-22)13-21(29)27-11-12-28(16(2)14-27)23(30)18-5-3-4-6-19(18)24/h3-10,16H,11-14H2,1-2H3/t16-/m1/s1
InChIKeyRYDVTEZQBURHON-MRXNPFEDSA-N
XLogP3.72
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone (CID 92518123) is 1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone is Cc1ccc(-c2nc(CC(=O)N3CCN(C(=O)c4ccccc4Br)[C@H](C)C3)no2)cc1.
What is the InChIKey of 1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone?
The InChIKey is RYDVTEZQBURHON-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23BrN4O3/c1-15-7-9-17(10-8-15)22-25-20(26-31-22)13-21(29)27-11-12-28(16(2)14-27)23(30)18-5-3-4-6-19(18)24/h3-10,16H,11-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone?
1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone has a molecular weight of 483.37 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-(2-bromobenzoyl)-3-methylpiperazin-1-yl]-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 92518123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).