2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

C20H19BrClN3O2S — CID 108743219

IUPAC2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C20H19BrClN3O2S/c1-13(27-16-5-2-14(21)3-6-16)19(26)24-8-10-25(11-9-24)20-23-17-7-4-15(22)12-18(17)28-20/h2-7,12-13H,8-11H2,1H3
InChIKeyNSQQXXRLYIQIIB-UHFFFAOYSA-N
MW480.82 g/mol
LogP4.83
Rot. Bonds4

About 2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 108743219) has the molecular formula C20H19BrClN3O2S and a molecular weight of 480.82 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
PubChem CID108743219
Molecular FormulaC20H19BrClN3O2S
Molecular Weight480.82 g/mol
Exact Mass479.01
IUPAC Name2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C20H19BrClN3O2S/c1-13(27-16-5-2-14(21)3-6-16)19(26)24-8-10-25(11-9-24)20-23-17-7-4-15(22)12-18(17)28-20/h2-7,12-13H,8-11H2,1H3
InChIKeyNSQQXXRLYIQIIB-UHFFFAOYSA-N
XLogP4.83
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.82
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 108743134
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41115533
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenoxypropan-1-one
CID 43982507
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 41320859
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 8720069
2-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-oxoethoxy]acetate
CID 6975716
(5-bromofuran-2-yl)-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982259
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 43982274
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 7539079
1-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 41115671

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (CID 108743219) is 2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is CC(Oc1ccc(Br)cc1)C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is NSQQXXRLYIQIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O2S/c1-13(27-16-5-2-14(21)3-6-16)19(26)24-8-10-25(11-9-24)20-23-17-7-4-15(22)12-18(17)28-20/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?
2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 480.82 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108743219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).