methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate

C18H25N3O7S2 — CID 55691901

IUPACmethyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C18H25N3O7S2/c1-12-15(17(23)27-3)16(13(2)28-12)30(25,26)21-8-6-19(7-9-21)14(22)4-5-20-10-11-29-18(20)24/h4-11H2,1-3H3
InChIKeyVQGDYHZSIWOIGL-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.07
Rot. Bonds6

About methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate

methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate (PubChem CID 55691901) has the molecular formula C18H25N3O7S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
PubChem CID55691901
Molecular FormulaC18H25N3O7S2
Molecular Weight459.55 g/mol
Exact Mass459.11
IUPAC Namemethyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C18H25N3O7S2/c1-12-15(17(23)27-3)16(13(2)28-12)30(25,26)21-8-6-19(7-9-21)14(22)4-5-20-10-11-29-18(20)24/h4-11H2,1-3H3
InChIKeyVQGDYHZSIWOIGL-UHFFFAOYSA-N
XLogP1.07
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-3-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propyl]-1,3-thiazolidin-2-one
CID 24515613
methyl 2,5-dimethyl-4-[4-[2-(methylamino)acetyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 120703751
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 46636580
methyl 4-[4-(2-cyclohexylacetyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55692045
methyl 2,5-dimethyl-4-[4-(prop-2-enylcarbamothioyl)piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 43076403
methyl 4-[4-(2-ethoxypropanoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961398
methyl 4-[4-(1-cyanocyclopentanecarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55961270
2,5-dimethyl-4-(4-pentanoylpiperazin-1-yl)sulfonylfuran-3-carboxylic acid
CID 119227712
methyl 4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 55691812
methyl 2,5-dimethyl-4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylfuran-3-carboxylate
CID 43076397
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55463204
methyl 4-[4-[(4-fluorophenyl)methylcarbamothioyl]piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 43076361

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate (CID 55691901) is methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate is COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCN(C(=O)CCN2CCSC2=O)CC1.
What is the InChIKey of methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
The InChIKey is VQGDYHZSIWOIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7S2/c1-12-15(17(23)27-3)16(13(2)28-12)30(25,26)21-8-6-19(7-9-21)14(22)4-5-20-10-11-29-18(20)24/h4-11H2,1-3H3.
What are the key properties of methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate?
methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]sulfonylfuran-3-carboxylate is sourced from PubChem (CID 55691901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).