[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C18H27ClN4O3S — CID 120998010

IUPAC[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cccc(N2CCCS2(=O)=O)c1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H26N4O3S.ClH/c23-18(21-9-5-17(14-21)20-10-6-19-7-11-20)15-3-1-4-16(13-15)22-8-2-12-26(22,24)25;/h1,3-4,13,17,19H,2,5-12,14H2;1H
InChIKeyAUGGCAGCWSHBAM-UHFFFAOYSA-N
MW414.96 g/mol
LogP0.77
Rot. Bonds3

About [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120998010) has the molecular formula C18H27ClN4O3S and a molecular weight of 414.96 g/mol. Its IUPAC name is [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120998010
Molecular FormulaC18H27ClN4O3S
Molecular Weight414.96 g/mol
Exact Mass414.15
IUPAC Name[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cccc(N2CCCS2(=O)=O)c1)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C18H26N4O3S.ClH/c23-18(21-9-5-17(14-21)20-10-6-19-7-11-20)15-3-1-4-16(13-15)22-8-2-12-26(22,24)25;/h1,3-4,13,17,19H,2,5-12,14H2;1H
InChIKeyAUGGCAGCWSHBAM-UHFFFAOYSA-N
XLogP0.77
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 128926995
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 120655887
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995818
N-methyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995500
[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
N-[3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120995374
(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997391
1-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperidine-4-carboxamide
CID 7686132
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398113
[4-(1-aminoethyl)piperidin-1-yl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 119520117
(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995192

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120998010) is [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is Cl.O=C(c1cccc(N2CCCS2(=O)=O)c1)N1CCC(N2CCNCC2)C1.
What is the InChIKey of [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is AUGGCAGCWSHBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S.ClH/c23-18(21-9-5-17(14-21)20-10-6-19-7-11-20)15-3-1-4-16(13-15)22-8-2-12-26(22,24)25;/h1,3-4,13,17,19H,2,5-12,14H2;1H.
What are the key properties of [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 414.96 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120998010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).