2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole

C15H20N2S — CID 169112728

IUPAC2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole
SMILESCN1CCC(c2nc3ccccc3s2)C(C)(C)C1
InChIInChI=1S/C15H20N2S/c1-15(2)10-17(3)9-8-11(15)14-16-12-6-4-5-7-13(12)18-14/h4-7,11H,8-10H2,1-3H3
InChIKeyRKJAQSDZMFWJFL-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.74
Rot. Bonds1

About 2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole

2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 169112728) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole
PubChem CID169112728
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole
SMILESCN1CCC(c2nc3ccccc3s2)C(C)(C)C1
InChIInChI=1S/C15H20N2S/c1-15(2)10-17(3)9-8-11(15)14-16-12-6-4-5-7-13(12)18-14/h4-7,11H,8-10H2,1-3H3
InChIKeyRKJAQSDZMFWJFL-UHFFFAOYSA-N
XLogP3.74
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
CID 178053049
5-(1,3-benzothiazol-2-yl)-1-methylpyrrolidin-2-one
CID 132524174
2-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)acetamide
CID 67452528
2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride
CID 120897509
2-(1,3-benzothiazol-2-yl)-N,N-dimethylcyclopentan-1-amine
CID 155772629
2-(3-methyloxiran-2-yl)-1,3-benzothiazole
CID 72744188
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
N-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 103989880
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,2-dichloro-1-methylcyclopropyl)methanone
CID 51183566
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole (CID 169112728) is 2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole is CN1CCC(c2nc3ccccc3s2)C(C)(C)C1.
What is the InChIKey of 2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole?
The InChIKey is RKJAQSDZMFWJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-15(2)10-17(3)9-8-11(15)14-16-12-6-4-5-7-13(12)18-14/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole?
2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 260.41 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3-trimethylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 169112728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).