2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride

C15H15ClF3N3OS — CID 56960298

IUPAC2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride
SMILESC#CCN1CCN(c2nc3ccc(OC(F)(F)F)cc3s2)CC1.Cl
InChIInChI=1S/C15H14F3N3OS.ClH/c1-2-5-20-6-8-21(9-7-20)14-19-12-4-3-11(10-13(12)23-14)22-15(16,17)18;/h1,3-4,10H,5-9H2;1H
InChIKeyNDBCYXMSBZWYAA-UHFFFAOYSA-N
MW377.82 g/mol
LogP3.37
Rot. Bonds3

About 2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride

2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride (PubChem CID 56960298) has the molecular formula C15H15ClF3N3OS and a molecular weight of 377.82 g/mol. Its IUPAC name is 2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride
PubChem CID56960298
Molecular FormulaC15H15ClF3N3OS
Molecular Weight377.82 g/mol
Exact Mass377.06
IUPAC Name2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride
SMILESC#CCN1CCN(c2nc3ccc(OC(F)(F)F)cc3s2)CC1.Cl
InChIInChI=1S/C15H14F3N3OS.ClH/c1-2-5-20-6-8-21(9-7-20)14-19-12-4-3-11(10-13(12)23-14)22-15(16,17)18;/h1,3-4,10H,5-9H2;1H
InChIKeyNDBCYXMSBZWYAA-UHFFFAOYSA-N
XLogP3.37
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
N-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methyl]prop-2-yn-1-amine
CID 56960296
2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]-1,3-benzothiazol-6-ol
CID 91359113
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;hydrochloride
CID 6419992
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941555
2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941572
2-(4-benzylpiperazin-1-yl)-6-methoxy-1,3-benzothiazole
CID 90601897
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine
CID 162561361
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 90609789
(2R)-2-methyl-6-nitro-2-[[2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazol-6-yl]oxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 5278835
2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 44820103

Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride (CID 56960298) is 2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride is C#CCN1CCN(c2nc3ccc(OC(F)(F)F)cc3s2)CC1.Cl.
What is the InChIKey of 2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride?
The InChIKey is NDBCYXMSBZWYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3OS.ClH/c1-2-5-20-6-8-21(9-7-20)14-19-12-4-3-11(10-13(12)23-14)22-15(16,17)18;/h1,3-4,10H,5-9H2;1H.
What are the key properties of 2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride?
2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride has a molecular weight of 377.82 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-ynylpiperazin-1-yl)-6-(trifluoromethoxy)-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 56960298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).