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

C20H23BrClFN4S — CID 70186438

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide
SMILESBr.NC(Cc1nc2ccc(F)cc2s1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClFN4S.BrH/c21-15-3-1-14(2-4-15)13-25-7-9-26(10-8-25)19(23)12-20-24-17-6-5-16(22)11-18(17)27-20;/h1-6,11,19H,7-10,12-13,23H2;1H
InChIKeyKXBQXOBXHSTXRI-UHFFFAOYSA-N
MW485.85 g/mol
LogP4.31
Rot. Bonds5

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

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide (PubChem CID 70186438) has the molecular formula C20H23BrClFN4S and a molecular weight of 485.85 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide
PubChem CID70186438
Molecular FormulaC20H23BrClFN4S
Molecular Weight485.85 g/mol
Exact Mass484.05
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide
SMILESBr.NC(Cc1nc2ccc(F)cc2s1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClFN4S.BrH/c21-15-3-1-14(2-4-15)13-25-7-9-26(10-8-25)19(23)12-20-24-17-6-5-16(22)11-18(17)27-20;/h1-6,11,19H,7-10,12-13,23H2;1H
InChIKeyKXBQXOBXHSTXRI-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide (CID 70186438) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide is Br.NC(Cc1nc2ccc(F)cc2s1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide?
The InChIKey is KXBQXOBXHSTXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4S.BrH/c21-15-3-1-14(2-4-15)13-25-7-9-26(10-8-25)19(23)12-20-24-17-6-5-16(22)11-18(17)27-20;/h1-6,11,19H,7-10,12-13,23H2;1H.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide has a molecular weight of 485.85 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide is sourced from PubChem (CID 70186438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).