2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium

C16H23N4S+ — CID 154150742

IUPAC2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium
SMILESc1ccc2c(c1)sc(N1CCNCC1)[n+]2N1CCCCC1
InChIInChI=1S/C16H23N4S/c1-4-10-19(11-5-1)20-14-6-2-3-7-15(14)21-16(20)18-12-8-17-9-13-18/h2-3,6-7,17H,1,4-5,8-13H2/q+1
InChIKeyDIEFIYXWJSDNRO-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.72
Rot. Bonds2

About 2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium

2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium (PubChem CID 154150742) has the molecular formula C16H23N4S+ and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium
PubChem CID154150742
Molecular FormulaC16H23N4S+
Molecular Weight303.45 g/mol
Exact Mass303.16
IUPAC Name2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium
SMILESc1ccc2c(c1)sc(N1CCNCC1)[n+]2N1CCCCC1
InChIInChI=1S/C16H23N4S/c1-4-10-19(11-5-1)20-14-6-2-3-7-15(14)21-16(20)18-12-8-17-9-13-18/h2-3,6-7,17H,1,4-5,8-13H2/q+1
InChIKeyDIEFIYXWJSDNRO-UHFFFAOYSA-N
XLogP1.72
TPSA22.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-3-yl)piperazine;hydrochloride
CID 57425075
1-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperidine;hydrochloride
CID 157420030
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
1-(2-piperazin-1-ylphenyl)piperazine;hydrobromide
CID 118703673
1-(2-chlorophenyl)piperazine
CID 162116490
1-(2-chlorophenyl)piperazine;dihydrochloride
CID 3018683
1-(1-benzothiophen-4-yl)piperazine;methane
CID 161016318
1-(2-phenoxyphenyl)piperazine
CID 12996705
2-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridine
CID 70274211
1-[5-(3-methyl-1-benzothiophen-2-yl)pyrazin-2-yl]-1,4-diazepane
CID 166361552
2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole
CID 82192711
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane
CID 160506934

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium?
The IUPAC name of 2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium (CID 154150742) is 2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium.
What is the SMILES notation for 2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium?
The canonical SMILES for 2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium is c1ccc2c(c1)sc(N1CCNCC1)[n+]2N1CCCCC1.
What is the InChIKey of 2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium?
The InChIKey is DIEFIYXWJSDNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N4S/c1-4-10-19(11-5-1)20-14-6-2-3-7-15(14)21-16(20)18-12-8-17-9-13-18/h2-3,6-7,17H,1,4-5,8-13H2/q+1.
What are the key properties of 2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium?
2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium has a molecular weight of 303.45 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-yl-3-piperidin-1-yl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 154150742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).