2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride

C19H23Cl3N4S — CID 70186945

IUPAC2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride
SMILESCl.Cl.NC(Cc1nc2ccccc2s1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN4S.2ClH/c20-14-5-7-15(8-6-14)23-9-11-24(12-10-23)18(21)13-19-22-16-3-1-2-4-17(16)25-19;;/h1-8,18H,9-13,21H2;2*1H
InChIKeyUTTHHVOKIVVPEH-UHFFFAOYSA-N
MW445.85 g/mol
LogP4.44
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride

2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride (PubChem CID 70186945) has the molecular formula C19H23Cl3N4S and a molecular weight of 445.85 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride
PubChem CID70186945
Molecular FormulaC19H23Cl3N4S
Molecular Weight445.85 g/mol
Exact Mass444.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride
SMILESCl.Cl.NC(Cc1nc2ccccc2s1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN4S.2ClH/c20-14-5-7-15(8-6-14)23-9-11-24(12-10-23)18(21)13-19-22-16-3-1-2-4-17(16)25-19;;/h1-8,18H,9-13,21H2;2*1H
InChIKeyUTTHHVOKIVVPEH-UHFFFAOYSA-N
XLogP4.44
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 173279216
1-(1,3-benzothiazol-2-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
CID 70186942
3-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)propan-1-amine
CID 104631916
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
CID 105169677
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine;hydrobromide
CID 70186438
1-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)propan-2-amine
CID 79818773
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
2-(5-chloro-1,3-benzothiazol-2-yl)-1-phenylethanamine
CID 43185912
1-(1,3-benzothiazol-2-yl)-3-methyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79818614
1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
CID 152771280
2-(1,3-benzothiazol-2-yl)-1-cyclobutylethanamine
CID 43118643

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride (CID 70186945) is 2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride is Cl.Cl.NC(Cc1nc2ccccc2s1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride?
The InChIKey is UTTHHVOKIVVPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4S.2ClH/c20-14-5-7-15(8-6-14)23-9-11-24(12-10-23)18(21)13-19-22-16-3-1-2-4-17(16)25-19;;/h1-8,18H,9-13,21H2;2*1H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride?
2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride has a molecular weight of 445.85 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 70186945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).