[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone

C22H27N3O3S — CID 92893031

IUPAC[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc(N4CCCS4(=O)=O)c3)C[C@H]2C)cc1
InChIInChI=1S/C22H27N3O3S/c1-17-7-9-20(10-8-17)24-13-12-23(16-18(24)2)22(26)19-5-3-6-21(15-19)25-11-4-14-29(25,27)28/h3,5-10,15,18H,4,11-14,16H2,1-2H3/t18-/m1/s1
InChIKeyKNEFKHSZOKBJJW-GOSISDBHSA-N
MW413.54 g/mol
LogP2.89
Rot. Bonds3

About [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone

[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone (PubChem CID 92893031) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
PubChem CID92893031
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(N2CCN(C(=O)c3cccc(N4CCCS4(=O)=O)c3)C[C@H]2C)cc1
InChIInChI=1S/C22H27N3O3S/c1-17-7-9-20(10-8-17)24-13-12-23(16-18(24)2)22(26)19-5-3-6-21(15-19)25-11-4-14-29(25,27)28/h3,5-10,15,18H,4,11-14,16H2,1-2H3/t18-/m1/s1
InChIKeyKNEFKHSZOKBJJW-GOSISDBHSA-N
XLogP2.89
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(1,1-dioxothiazinan-2-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 7686080
[(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
(4-cyclopentylpiperazin-1-yl)-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methanone
CID 128926995
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]-N,N-diethylpiperazine-1-carboxamide
CID 34220448
ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate
CID 7685998
[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-(1,1-dioxothiazinan-2-yl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 7659007
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120998010
[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55587048
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone (CID 92893031) is [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)c3cccc(N4CCCS4(=O)=O)c3)C[C@H]2C)cc1.
What is the InChIKey of [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is KNEFKHSZOKBJJW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-17-7-9-20(10-8-17)24-13-12-23(16-18(24)2)22(26)19-5-3-6-21(15-19)25-11-4-14-29(25,27)28/h3,5-10,15,18H,4,11-14,16H2,1-2H3/t18-/m1/s1.
What are the key properties of [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone?
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 413.54 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 92893031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).