[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone

C21H18BrN3O2S — CID 122189066

IUPAC[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(-c3nccs3)cc2)CC1
InChIInChI=1S/C21H18BrN3O2S/c22-18-7-5-17(6-8-18)21(27)25-12-10-24(11-13-25)20(26)16-3-1-15(2-4-16)19-23-9-14-28-19/h1-9,14H,10-13H2
InChIKeyULMWPPWTYJYKFS-UHFFFAOYSA-N
MW456.37 g/mol
LogP4.17
Rot. Bonds3

About [4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone

[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone (PubChem CID 122189066) has the molecular formula C21H18BrN3O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is [4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone
PubChem CID122189066
Molecular FormulaC21H18BrN3O2S
Molecular Weight456.37 g/mol
Exact Mass455.03
IUPAC Name[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(-c3nccs3)cc2)CC1
InChIInChI=1S/C21H18BrN3O2S/c22-18-7-5-17(6-8-18)21(27)25-12-10-24(11-13-25)20(26)16-3-1-15(2-4-16)19-23-9-14-28-19/h1-9,14H,10-13H2
InChIKeyULMWPPWTYJYKFS-UHFFFAOYSA-N
XLogP4.17
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone?
The IUPAC name of [4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone (CID 122189066) is [4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone is O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(-c3nccs3)cc2)CC1.
What is the InChIKey of [4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone?
The InChIKey is ULMWPPWTYJYKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S/c22-18-7-5-17(6-8-18)21(27)25-12-10-24(11-13-25)20(26)16-3-1-15(2-4-16)19-23-9-14-28-19/h1-9,14H,10-13H2.
What are the key properties of [4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone?
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone has a molecular weight of 456.37 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromobenzoyl)piperazin-1-yl]-[4-(1,3-thiazol-2-yl)phenyl]methanone is sourced from PubChem (CID 122189066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).