(3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one

C16H19N3O4S — CID 94178004

IUPAC(3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@@H](N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C(=O)O1
InChIInChI=1S/C16H19N3O4S/c1-11-10-13(16(20)23-11)18-6-8-19(9-7-18)15-12-4-2-3-5-14(12)24(21,22)17-15/h2-5,11,13H,6-10H2,1H3/t11-,13-/m1/s1
InChIKeyZLWNCDYSWARCKF-DGCLKSJQSA-N
MW349.41 g/mol
LogP0.46
Rot. Bonds1

About (3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one

(3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one (PubChem CID 94178004) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one
PubChem CID94178004
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name(3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@@H](N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C(=O)O1
InChIInChI=1S/C16H19N3O4S/c1-11-10-13(16(20)23-11)18-6-8-19(9-7-18)15-12-4-2-3-5-14(12)24(21,22)17-15/h2-5,11,13H,6-10H2,1H3/t11-,13-/m1/s1
InChIKeyZLWNCDYSWARCKF-DGCLKSJQSA-N
XLogP0.46
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 8505696
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpiperidin-4-ol
CID 80701942
3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 133431566
3-(4-ethoxypiperidin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 133270595
(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one
CID 94029903
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720336
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 126892957
3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 154829187
3-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 38275078
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine
CID 133370463
(3S,5S)-5-methyl-3-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]oxolan-2-one
CID 95601939
3-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 75401983

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one?
The IUPAC name of (3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one (CID 94178004) is (3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one?
The canonical SMILES for (3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one is C[C@@H]1C[C@@H](N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C(=O)O1.
What is the InChIKey of (3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one?
The InChIKey is ZLWNCDYSWARCKF-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-11-10-13(16(20)23-11)18-6-8-19(9-7-18)15-12-4-2-3-5-14(12)24(21,22)17-15/h2-5,11,13H,6-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of (3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one?
(3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one has a molecular weight of 349.41 g/mol, XLogP of 0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 94178004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).