1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine

C14H19N3O2S — CID 133370463

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(C2=NS(=O)(=O)c3ccccc32)CC1N(C)C
InChIInChI=1S/C14H19N3O2S/c1-10-8-17(9-12(10)16(2)3)14-11-6-4-5-7-13(11)20(18,19)15-14/h4-7,10,12H,8-9H2,1-3H3
InChIKeyALKSHEDJPJJIEI-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.02
Rot. Bonds1

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 133370463) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID133370463
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(C2=NS(=O)(=O)c3ccccc32)CC1N(C)C
InChIInChI=1S/C14H19N3O2S/c1-10-8-17(9-12(10)16(2)3)14-11-6-4-5-7-13(11)20(18,19)15-14/h4-7,10,12H,8-9H2,1-3H3
InChIKeyALKSHEDJPJJIEI-UHFFFAOYSA-N
XLogP1.02
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720336
3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 133431566
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpiperidin-4-ol
CID 80701942
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide
CID 102683544
1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride
CID 71644216
N-benzyl-1-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-N-methylmethanamine
CID 133287149
3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide
CID 133328771
3-(4-ethoxypiperidin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 133270595
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 126892957
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid
CID 119208840
(3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one
CID 94178004
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine (CID 133370463) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(C2=NS(=O)(=O)c3ccccc32)CC1N(C)C.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is ALKSHEDJPJJIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10-8-17(9-12(10)16(2)3)14-11-6-4-5-7-13(11)20(18,19)15-14/h4-7,10,12H,8-9H2,1-3H3.
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 293.39 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 133370463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).