6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide

C21H26BrFN4OS — CID 18460630

IUPAC6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide
SMILESBr.COc1ccccc1CN1CCN(CCNc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C21H25FN4OS.BrH/c1-27-19-5-3-2-4-16(19)15-26-12-10-25(11-13-26)9-8-23-21-24-18-7-6-17(22)14-20(18)28-21;/h2-7,14H,8-13,15H2,1H3,(H,23,24);1H
InChIKeyTVQAFCUAODGAMZ-UHFFFAOYSA-N
MW481.44 g/mol
LogP4.25
Rot. Bonds7

About 6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide

6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide (PubChem CID 18460630) has the molecular formula C21H26BrFN4OS and a molecular weight of 481.44 g/mol. Its IUPAC name is 6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide.

Molecular Properties

Compound Name6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide
PubChem CID18460630
Molecular FormulaC21H26BrFN4OS
Molecular Weight481.44 g/mol
Exact Mass480.10
IUPAC Name6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide
SMILESBr.COc1ccccc1CN1CCN(CCNc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C21H25FN4OS.BrH/c1-27-19-5-3-2-4-16(19)15-26-12-10-25(11-13-26)9-8-23-21-24-18-7-6-17(22)14-20(18)28-21;/h2-7,14H,8-13,15H2,1H3,(H,23,24);1H
InChIKeyTVQAFCUAODGAMZ-UHFFFAOYSA-N
XLogP4.25
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide with MolForge

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Related Compounds

6-fluoro-N-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine
CID 151946807
5-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1,3-benzothiazol-2-amine
CID 106262047
N-[(2-methoxyphenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142914
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;dihydrochloride
CID 18460654
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2549979
6-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-amine
CID 79142258
6-fluoro-N-[(1,4,5,8-tetramethoxynaphthalen-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 142711940
6-ethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-amine
CID 161011619
N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxynaphthalene-2-carboxamide
CID 44896507
N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
6-fluoro-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 79144140
6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113487886

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide?
The IUPAC name of 6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide (CID 18460630) is 6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide.
What is the SMILES notation for 6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide?
The canonical SMILES for 6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide is Br.COc1ccccc1CN1CCN(CCNc2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of 6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide?
The InChIKey is TVQAFCUAODGAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4OS.BrH/c1-27-19-5-3-2-4-16(19)15-26-12-10-25(11-13-26)9-8-23-21-24-18-7-6-17(22)14-20(18)28-21;/h2-7,14H,8-13,15H2,1H3,(H,23,24);1H.
What are the key properties of 6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide?
6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide has a molecular weight of 481.44 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;hydrobromide is sourced from PubChem (CID 18460630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).