4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole

C13H14BrN3S — CID 46907740

IUPAC4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole
SMILESBrc1ccc(-c2csc(N3CCNCC3)n2)cc1
InChIInChI=1S/C13H14BrN3S/c14-11-3-1-10(2-4-11)12-9-18-13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
InChIKeyADCDIRVZZGACQB-UHFFFAOYSA-N
MW324.25 g/mol
LogP2.98
Rot. Bonds2

About 4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole

4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole (PubChem CID 46907740) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole
PubChem CID46907740
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole
SMILESBrc1ccc(-c2csc(N3CCNCC3)n2)cc1
InChIInChI=1S/C13H14BrN3S/c14-11-3-1-10(2-4-11)12-9-18-13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
InChIKeyADCDIRVZZGACQB-UHFFFAOYSA-N
XLogP2.98
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole?
The IUPAC name of 4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole (CID 46907740) is 4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole.
What is the SMILES notation for 4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole?
The canonical SMILES for 4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole is Brc1ccc(-c2csc(N3CCNCC3)n2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole?
The InChIKey is ADCDIRVZZGACQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c14-11-3-1-10(2-4-11)12-9-18-13(16-12)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2.
What are the key properties of 4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole?
4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole has a molecular weight of 324.25 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-piperazin-1-yl-1,3-thiazole is sourced from PubChem (CID 46907740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).