[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone

C24H27ClN4O3S — CID 55938592

IUPAC[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C24H27ClN4O3S/c1-17(18-7-2-4-9-20(18)25)27-13-15-28(16-14-27)24(30)21-10-6-12-29(21)23-19-8-3-5-11-22(19)33(31,32)26-23/h2-5,7-9,11,17,21H,6,10,12-16H2,1H3/t17?,21-/m0/s1
InChIKeyNAAKRSIBMHIZIE-LFABVHOISA-N
MW487.03 g/mol
LogP3.16
Rot. Bonds3

About [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone

[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone (PubChem CID 55938592) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
PubChem CID55938592
Molecular FormulaC24H27ClN4O3S
Molecular Weight487.03 g/mol
Exact Mass486.15
IUPAC Name[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C24H27ClN4O3S/c1-17(18-7-2-4-9-20(18)25)27-13-15-28(16-14-27)24(30)21-10-6-12-29(21)23-19-8-3-5-11-22(19)33(31,32)26-23/h2-5,7-9,11,17,21H,6,10,12-16H2,1H3/t17?,21-/m0/s1
InChIKeyNAAKRSIBMHIZIE-LFABVHOISA-N
XLogP3.16
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 53.16
H-Bond Donors ≤ 50
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
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
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 22108305
2-[4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55935617
[(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,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
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 120818694
4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443624
1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 39702520
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396043

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone (CID 55938592) is [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone is CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
The InChIKey is NAAKRSIBMHIZIE-LFABVHOISA-N. The full InChI is InChI=1S/C24H27ClN4O3S/c1-17(18-7-2-4-9-20(18)25)27-13-15-28(16-14-27)24(30)21-10-6-12-29(21)23-19-8-3-5-11-22(19)33(31,32)26-23/h2-5,7-9,11,17,21H,6,10,12-16H2,1H3/t17?,21-/m0/s1.
What are the key properties of [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone has a molecular weight of 487.03 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 55938592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).