2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone

C16H20N2OS2 — CID 3420218

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CSc2nc3ccccc3s2)C1
InChIInChI=1S/C16H20N2OS2/c1-11-7-12(2)9-18(8-11)15(19)10-20-16-17-13-5-3-4-6-14(13)21-16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyLQSCJGZUZNBIFK-UHFFFAOYSA-N
MW320.48 g/mol
LogP3.89
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 3420218) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID3420218
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)CSc2nc3ccccc3s2)C1
InChIInChI=1S/C16H20N2OS2/c1-11-7-12(2)9-18(8-11)15(19)10-20-16-17-13-5-3-4-6-14(13)21-16/h3-6,11-12H,7-10H2,1-2H3
InChIKeyLQSCJGZUZNBIFK-UHFFFAOYSA-N
XLogP3.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ST050344
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2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentylacetamide
CID 755801
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(morpholin-4-yl)ethanone
CID 660098
2-Benzothiazolyl N,N-dimethylcarbamodithioate
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N-(3-(benzo[d]thiazol-2-yl)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide hydrochloride
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CID 851565
4-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carboxamide
CID 1488116

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 3420218) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(C(=O)CSc2nc3ccccc3s2)C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is LQSCJGZUZNBIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-11-7-12(2)9-18(8-11)15(19)10-20-16-17-13-5-3-4-6-14(13)21-16/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 320.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3420218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).