3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one

C21H31N3O4S2 — CID 24515613

IUPAC3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCN3CCSC3=O)CC2)c(C)c1C
InChIInChI=1S/C21H31N3O4S2/c1-14-15(2)17(4)20(18(5)16(14)3)30(27,28)24-10-8-22(9-11-24)19(25)6-7-23-12-13-29-21(23)26/h6-13H2,1-5H3
InChIKeyXOXHPPLQGQLFKK-UHFFFAOYSA-N
MW453.63 g/mol
LogP2.62
Rot. Bonds5

About 3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one

3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one (PubChem CID 24515613) has the molecular formula C21H31N3O4S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one
PubChem CID24515613
Molecular FormulaC21H31N3O4S2
Molecular Weight453.63 g/mol
Exact Mass453.18
IUPAC Name3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCN3CCSC3=O)CC2)c(C)c1C
InChIInChI=1S/C21H31N3O4S2/c1-14-15(2)17(4)20(18(5)16(14)3)30(27,28)24-10-8-22(9-11-24)19(25)6-7-23-12-13-29-21(23)26/h6-13H2,1-5H3
InChIKeyXOXHPPLQGQLFKK-UHFFFAOYSA-N
XLogP2.62
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 46636580
methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 55691901
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9221068
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9221061
3-[3-[4-(3-methylquinolin-8-yl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 55614987
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55463204
3-(2-hydroxyphenyl)-1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 27796787
3-[3-oxo-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propyl]-1,3-thiazolidin-2-one
CID 55436106
2,2-dimethyl-N-[2-oxo-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]ethyl]propanamide
CID 27796788
propan-2-yl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 112723017
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 55720089
3-[2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 9086296

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one?
The IUPAC name of 3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one (CID 24515613) is 3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCN3CCSC3=O)CC2)c(C)c1C.
What is the InChIKey of 3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one?
The InChIKey is XOXHPPLQGQLFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S2/c1-14-15(2)17(4)20(18(5)16(14)3)30(27,28)24-10-8-22(9-11-24)19(25)6-7-23-12-13-29-21(23)26/h6-13H2,1-5H3.
What are the key properties of 3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one?
3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one has a molecular weight of 453.63 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 24515613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).