[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone

C18H18BrN3O2S — CID 43983010

IUPAC[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)c(C)o1
InChIInChI=1S/C18H18BrN3O2S/c1-11-9-14(12(2)24-11)17(23)21-5-7-22(8-6-21)18-20-15-4-3-13(19)10-16(15)25-18/h3-4,9-10H,5-8H2,1-2H3
InChIKeyMFHKETFHSSYAFQ-UHFFFAOYSA-N
MW420.33 g/mol
LogP4.23
Rot. Bonds2

About [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone

[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (PubChem CID 43983010) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
PubChem CID43983010
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC Name[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)c(C)o1
InChIInChI=1S/C18H18BrN3O2S/c1-11-9-14(12(2)24-11)17(23)21-5-7-22(8-6-21)18-20-15-4-3-13(19)10-16(15)25-18/h3-4,9-10H,5-8H2,1-2H3
InChIKeyMFHKETFHSSYAFQ-UHFFFAOYSA-N
XLogP4.23
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41115533
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587315
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 43983029
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044530
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 43983016
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 41115595
[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 16953782
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 43981742
(3-bromophenyl)-[4-(6-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319983
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 43981732
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole
CID 16941669
(5-bromofuran-2-yl)-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982259

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone (CID 43983010) is [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone.
What is the SMILES notation for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The canonical SMILES for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is Cc1cc(C(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)c(C)o1.
What is the InChIKey of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
The InChIKey is MFHKETFHSSYAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c1-11-9-14(12(2)24-11)17(23)21-5-7-22(8-6-21)18-20-15-4-3-13(19)10-16(15)25-18/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone?
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone has a molecular weight of 420.33 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone is sourced from PubChem (CID 43983010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).