[4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone

C22H19BrN2O2S — CID 122189061

IUPAC[4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(-c3cccs3)cc2)CC1
InChIInChI=1S/C22H19BrN2O2S/c23-19-9-7-18(8-10-19)22(27)25-13-11-24(12-14-25)21(26)17-5-3-16(4-6-17)20-2-1-15-28-20/h1-10,15H,11-14H2
InChIKeyBFSMWDPRHAHFSS-UHFFFAOYSA-N
MW455.38 g/mol
LogP4.78
Rot. Bonds3

About [4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone

[4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone (PubChem CID 122189061) has the molecular formula C22H19BrN2O2S and a molecular weight of 455.38 g/mol. Its IUPAC name is [4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone
PubChem CID122189061
Molecular FormulaC22H19BrN2O2S
Molecular Weight455.38 g/mol
Exact Mass454.04
IUPAC Name[4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(-c3cccs3)cc2)CC1
InChIInChI=1S/C22H19BrN2O2S/c23-19-9-7-18(8-10-19)22(27)25-13-11-24(12-14-25)21(26)17-5-3-16(4-6-17)20-2-1-15-28-20/h1-10,15H,11-14H2
InChIKeyBFSMWDPRHAHFSS-UHFFFAOYSA-N
XLogP4.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
The IUPAC name of [4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone (CID 122189061) is [4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone is O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(-c3cccs3)cc2)CC1.
What is the InChIKey of [4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
The InChIKey is BFSMWDPRHAHFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O2S/c23-19-9-7-18(8-10-19)22(27)25-13-11-24(12-14-25)21(26)17-5-3-16(4-6-17)20-2-1-15-28-20/h1-10,15H,11-14H2.
What are the key properties of [4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone?
[4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone has a molecular weight of 455.38 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromobenzoyl)piperazin-1-yl]-(4-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 122189061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).