4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one

C14H16N2O3S2 — CID 146509399

IUPAC4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one
SMILESCN1CCC(CS(=O)(=O)c2nc3ccccc3s2)CC1=O
InChIInChI=1S/C14H16N2O3S2/c1-16-7-6-10(8-13(16)17)9-21(18,19)14-15-11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3
InChIKeyMIEDHSICSLPARJ-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.94
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one

4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one (PubChem CID 146509399) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one
PubChem CID146509399
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one
SMILESCN1CCC(CS(=O)(=O)c2nc3ccccc3s2)CC1=O
InChIInChI=1S/C14H16N2O3S2/c1-16-7-6-10(8-13(16)17)9-21(18,19)14-15-11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3
InChIKeyMIEDHSICSLPARJ-UHFFFAOYSA-N
XLogP1.94
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
1-[(3S)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)pyrrolidin-1-yl]propan-1-one
CID 58452853
tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
2-cyclopentylsulfonyl-1,3-benzothiazole
CID 101459308
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
CID 11313020
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
[1-(1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677843
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716652
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
1,3-benzothiazol-2-yl-dimethyl-[(3-methylcyclobutyl)methyl]-λ4-sulfane
CID 146509320

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one (CID 146509399) is 4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one is CN1CCC(CS(=O)(=O)c2nc3ccccc3s2)CC1=O.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one?
The InChIKey is MIEDHSICSLPARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-16-7-6-10(8-13(16)17)9-21(18,19)14-15-11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one?
4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one has a molecular weight of 324.43 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfonylmethyl)-1-methylpiperidin-2-one is sourced from PubChem (CID 146509399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).