2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide

C20H23BrClFN4S — CID 70186437

IUPAC2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide
SMILESBr.NC(CN1CCN(Cc2ccc(Cl)cc2)CC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H22ClFN4S.BrH/c21-15-3-1-14(2-4-15)12-25-7-9-26(10-8-25)13-17(23)20-24-18-6-5-16(22)11-19(18)27-20;/h1-6,11,17H,7-10,12-13,23H2;1H
InChIKeyBGEGNWGDXWMVNY-UHFFFAOYSA-N
MW485.85 g/mol
LogP4.48
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide

2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide (PubChem CID 70186437) has the molecular formula C20H23BrClFN4S and a molecular weight of 485.85 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide
PubChem CID70186437
Molecular FormulaC20H23BrClFN4S
Molecular Weight485.85 g/mol
Exact Mass484.05
IUPAC Name2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide
SMILESBr.NC(CN1CCN(Cc2ccc(Cl)cc2)CC1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C20H22ClFN4S.BrH/c21-15-3-1-14(2-4-15)12-25-7-9-26(10-8-25)13-17(23)20-24-18-6-5-16(22)11-19(18)27-20;/h1-6,11,17H,7-10,12-13,23H2;1H
InChIKeyBGEGNWGDXWMVNY-UHFFFAOYSA-N
XLogP4.48
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.85
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide
CID 70186438
2-(6-fluoro-1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanamine
CID 174442439
1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
CID 70186942
1-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)ethanamine
CID 174442420
2-[(4-chlorophenyl)methyl]-6-fluoro-1,3-benzothiazole
CID 50850071
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 79148766
1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanol
CID 69054072
1-(6-chloro-1,3-benzothiazol-2-yl)-3-phenylpropan-1-amine
CID 114917838
1-(2,5-difluorophenyl)-2-[4-(2-methylpropyl)piperazin-1-yl]ethanamine
CID 107520830
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
4-fluoro-2-[6-(pyrrolidin-1-ylmethyl)-1,3-benzothiazol-2-yl]phenol
CID 135524558
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide (CID 70186437) is 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide is Br.NC(CN1CCN(Cc2ccc(Cl)cc2)CC1)c1nc2ccc(F)cc2s1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide?
The InChIKey is BGEGNWGDXWMVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4S.BrH/c21-15-3-1-14(2-4-15)12-25-7-9-26(10-8-25)13-17(23)20-24-18-6-5-16(22)11-19(18)27-20;/h1-6,11,17H,7-10,12-13,23H2;1H.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide?
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide has a molecular weight of 485.85 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide is sourced from PubChem (CID 70186437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).