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

C16H21N3O3S — CID 94029903

IUPAC(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C16H21N3O3S/c1-3-12(2)16(20)19-10-8-18(9-11-19)15-13-6-4-5-7-14(13)23(21,22)17-15/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1
InChIKeyNAUFCUHWXGGPSW-GFCCVEGCSA-N
MW335.43 g/mol
LogP1.33
Rot. Bonds2

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

(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 94029903) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is (2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one
PubChem CID94029903
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C16H21N3O3S/c1-3-12(2)16(20)19-10-8-18(9-11-19)15-13-6-4-5-7-14(13)23(21,22)17-15/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1
InChIKeyNAUFCUHWXGGPSW-GFCCVEGCSA-N
XLogP1.33
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

N-[2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-oxoethyl]prop-2-enamide
CID 166411589
1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 5181209
(2S)-2-methyl-1-[4-[4-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2-thiazol-3-yl]-1,4-diazepan-1-yl]butan-1-one
CID 95102134
[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 166179967
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpiperidin-4-ol
CID 80701942
1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate
CID 5236565
[(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl] 4-bromobenzoate
CID 94848253
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 42936420
3-[4-(2-cyclopropyl-6-ethylpyrimidin-4-yl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 154829187
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid
CID 119208840
1-(aziridin-1-yl)-2-methylbutan-1-one
CID 131176339
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 47005349

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of (2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one (CID 94029903) is (2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for (2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one is CC[C@@H](C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of (2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one?
The InChIKey is NAUFCUHWXGGPSW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-12(2)16(20)19-10-8-18(9-11-19)15-13-6-4-5-7-14(13)23(21,22)17-15/h4-7,12H,3,8-11H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one?
(2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 335.43 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 94029903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).