[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C21H23N5O3S — CID 22108305

IUPAC[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H23N5O3S/c27-21(25-14-12-24(13-15-25)19-9-3-4-10-22-19)17-7-5-11-26(17)20-16-6-1-2-8-18(16)30(28,29)23-20/h1-4,6,8-10,17H,5,7,11-15H2
InChIKeyPJUJLYQZLBCQBZ-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.34
Rot. Bonds2

About [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 22108305) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID22108305
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(C1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H23N5O3S/c27-21(25-14-12-24(13-15-25)19-9-3-4-10-22-19)17-7-5-11-26(17)20-16-6-1-2-8-18(16)30(28,29)23-20/h1-4,6,8-10,17H,5,7,11-15H2
InChIKeyPJUJLYQZLBCQBZ-UHFFFAOYSA-N
XLogP1.34
TPSA86.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 55942287
[1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33363515
[(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
[(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
[(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
4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443624
2-[4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55935617
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 55938592
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 120818694
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396043
(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]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 22108305) is [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(C1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCN(c2ccccn2)CC1.
What is the InChIKey of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is PJUJLYQZLBCQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c27-21(25-14-12-24(13-15-25)19-9-3-4-10-22-19)17-7-5-11-26(17)20-16-6-1-2-8-18(16)30(28,29)23-20/h1-4,6,8-10,17H,5,7,11-15H2.
What are the key properties of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 425.51 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 22108305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).