2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole

C18H18BrN3S — CID 4563390

IUPAC2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
SMILESBrc1ccc(C(c2nc3ccccc3s2)N2CCNCC2)cc1
InChIInChI=1S/C18H18BrN3S/c19-14-7-5-13(6-8-14)17(22-11-9-20-10-12-22)18-21-15-3-1-2-4-16(15)23-18/h1-8,17,20H,9-12H2
InChIKeyQREOUCMRIZXANN-UHFFFAOYSA-N
MW388.33 g/mol
LogP4.05
Rot. Bonds3

About 2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole

2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole (PubChem CID 4563390) has the molecular formula C18H18BrN3S and a molecular weight of 388.33 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
PubChem CID4563390
Molecular FormulaC18H18BrN3S
Molecular Weight388.33 g/mol
Exact Mass387.04
IUPAC Name2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
SMILESBrc1ccc(C(c2nc3ccccc3s2)N2CCNCC2)cc1
InChIInChI=1S/C18H18BrN3S/c19-14-7-5-13(6-8-14)17(22-11-9-20-10-12-22)18-21-15-3-1-2-4-16(15)23-18/h1-8,17,20H,9-12H2
InChIKeyQREOUCMRIZXANN-UHFFFAOYSA-N
XLogP4.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethylphenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 3458423
2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 3762968
1-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]piperazine
CID 3286805
2-[1,4-diazepan-1-yl-(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazole
CID 3804050
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339
1-[1,3-benzothiazol-2-yl-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5185879
2-[(5-chloro-2-methoxyphenyl)-(1,4-diazepan-1-yl)methyl]-1,3-benzothiazole
CID 5165093
1-[(4-bromophenyl)-(5-bromothiophen-2-yl)methyl]-1,4-diazepane
CID 3695697
1-[(4-bromophenyl)-(3-methoxyphenyl)methyl]piperazine
CID 3836641
2-[phenyl(piperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 171137903
1-[(4-bromophenyl)-(2-chlorophenyl)methyl]-1,4-diazepane
CID 3736535
1-[bis(3-bromophenyl)methyl]piperazine
CID 3761882

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole (CID 4563390) is 2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole is Brc1ccc(C(c2nc3ccccc3s2)N2CCNCC2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole?
The InChIKey is QREOUCMRIZXANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3S/c19-14-7-5-13(6-8-14)17(22-11-9-20-10-12-22)18-21-15-3-1-2-4-16(15)23-18/h1-8,17,20H,9-12H2.
What are the key properties of 2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole?
2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole has a molecular weight of 388.33 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 4563390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).