2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole

C14H21N2S+ — CID 166161498

IUPAC2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole
SMILESC[N+]1(C)CCC(c2nc3c(s2)CCC=C3)CC1
InChIInChI=1S/C14H21N2S/c1-16(2)9-7-11(8-10-16)14-15-12-5-3-4-6-13(12)17-14/h3,5,11H,4,6-10H2,1-2H3/q+1
InChIKeyHNJUEVBHRBKEME-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.06
Rot. Bonds1

About 2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole

2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole (PubChem CID 166161498) has the molecular formula C14H21N2S+ and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole
PubChem CID166161498
Molecular FormulaC14H21N2S+
Molecular Weight249.40 g/mol
Exact Mass249.14
IUPAC Name2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole
SMILESC[N+]1(C)CCC(c2nc3c(s2)CCC=C3)CC1
InChIInChI=1S/C14H21N2S/c1-16(2)9-7-11(8-10-16)14-15-12-5-3-4-6-13(12)17-14/h3,5,11H,4,6-10H2,1-2H3/q+1
InChIKeyHNJUEVBHRBKEME-UHFFFAOYSA-N
XLogP3.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(6,7-dihydro-1,3-benzothiazol-2-yl)-N,N-dimethylcyclobutan-1-amine
CID 169112560
2-(oxolan-3-yl)-6,7-dihydro-1,3-benzothiazole
CID 167203629
2-tert-butyl-6,7-dihydro-1,3-benzothiazole
CID 139363555
ethane;(6S)-6-methyl-2-(oxan-4-yl)-7,8-dihydro-6H-cyclohepta[d][1,3]thiazole;propane
CID 166161399
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-6,7-dihydro-1,3-benzothiazol-2-amine
CID 143563679
2-cyclopentyl-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975636
1-[2-[4-(6,7-dihydro-1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-3-ol
CID 163792703
6-methyl-6,7-dihydro-1,3-benzothiazol-2-amine
CID 89004071
(3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155176682
2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64984478
2-(4-methylcyclohexyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975497
2,2-dimethyl-1-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]propan-1-one
CID 110289961

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole?
The IUPAC name of 2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole (CID 166161498) is 2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole is C[N+]1(C)CCC(c2nc3c(s2)CCC=C3)CC1.
What is the InChIKey of 2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole?
The InChIKey is HNJUEVBHRBKEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2S/c1-16(2)9-7-11(8-10-16)14-15-12-5-3-4-6-13(12)17-14/h3,5,11H,4,6-10H2,1-2H3/q+1.
What are the key properties of 2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole?
2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole has a molecular weight of 249.40 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethylpiperidin-1-ium-4-yl)-6,7-dihydro-1,3-benzothiazole is sourced from PubChem (CID 166161498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).