[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C19H27ClN4O3S — CID 119396043

IUPAC[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)C2CCCN2C2=NS(=O)(=O)c3ccccc32)C1.Cl
InChIInChI=1S/C19H26N4O3S.ClH/c1-20-12-14-6-4-10-22(13-14)19(24)16-8-5-11-23(16)18-15-7-2-3-9-17(15)27(25,26)21-18;/h2-3,7,9,14,16,20H,4-6,8,10-13H2,1H3;1H
InChIKeyIUGDJTQDCOIHGT-UHFFFAOYSA-N
MW426.97 g/mol
LogP1.48
Rot. Bonds3

About [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119396043) has the molecular formula C19H27ClN4O3S and a molecular weight of 426.97 g/mol. Its IUPAC name is [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119396043
Molecular FormulaC19H27ClN4O3S
Molecular Weight426.97 g/mol
Exact Mass426.15
IUPAC Name[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)C2CCCN2C2=NS(=O)(=O)c3ccccc32)C1.Cl
InChIInChI=1S/C19H26N4O3S.ClH/c1-20-12-14-6-4-10-22(13-14)19(24)16-8-5-11-23(16)18-15-7-2-3-9-17(15)27(25,26)21-18;/h2-3,7,9,14,16,20H,4-6,8,10-13H2,1H3;1H
InChIKeyIUGDJTQDCOIHGT-UHFFFAOYSA-N
XLogP1.48
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 55937172
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 11937866
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 9225624
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542287
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 120657477
2-[4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55935617
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 22108305
tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 55942287
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 120818694
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 55942162
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119397367
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744

Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119396043) is [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCCN(C(=O)C2CCCN2C2=NS(=O)(=O)c3ccccc32)C1.Cl.
What is the InChIKey of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is IUGDJTQDCOIHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S.ClH/c1-20-12-14-6-4-10-22(13-14)19(24)16-8-5-11-23(16)18-15-7-2-3-9-17(15)27(25,26)21-18;/h2-3,7,9,14,16,20H,4-6,8,10-13H2,1H3;1H.
What are the key properties of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 426.97 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119396043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).