dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate

C19H25N3O5S — CID 4311186

IUPACdimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate
SMILESCOC(=O)C1CSC(C(=O)OC)N1C(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H25N3O5S/c1-26-18(24)15-13-28-17(19(25)27-2)22(15)16(23)12-20-8-10-21(11-9-20)14-6-4-3-5-7-14/h3-7,15,17H,8-13H2,1-2H3
InChIKeyYZTZNHSHUNVZCK-UHFFFAOYSA-N
MW407.49 g/mol
LogP0.42
Rot. Bonds5

About dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate

dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate (PubChem CID 4311186) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate
PubChem CID4311186
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Namedimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate
SMILESCOC(=O)C1CSC(C(=O)OC)N1C(=O)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H25N3O5S/c1-26-18(24)15-13-28-17(19(25)27-2)22(15)16(23)12-20-8-10-21(11-9-20)14-6-4-3-5-7-14/h3-7,15,17H,8-13H2,1-2H3
InChIKeyYZTZNHSHUNVZCK-UHFFFAOYSA-N
XLogP0.42
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Dimethyl 3-(anilinocarbonyl)-1,3-thiazolane-2,4-dicarboxylate
CID 3609290
2-(2,4-dioxo-3-thiazolidinyl)-N-[4-(4-morpholinyl)phenyl]acetamide
CID 649187
2-(2,4-Dioxo-thiazolidin-3-yl)-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 653843
[2-(N-methylanilino)-2-oxoethyl] 7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 24687247
4-[(1-Oxopropyl)phenylamino]-1-piperidineacetic acid, methyl ester
CID 14873777
3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-7-phenyl-
CID 13405266
Methyl 2-[2-(4-dimethylaminophenyl)-4-oxo-thiazolidin-3-yl]-4-methylsulfanyl-butanoate
CID 508440
methyl (3S)-2-[2-(4-dimethylaminophenyl)-4-oxo-thiazolidin-3-yl]-3-methyl-pentanoate
CID 508441
ethyl (2Z)-2-[3-[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 6292351
N-(4-morpholin-4-ylphenyl)-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 9329152
7a-Methyl-3-(4-phenylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 16284406
Methyl 2-((4-fluorophenyl)(3-(4-fluorophenyl)-2,4-dioxothiazolidin-5-yl)amino)acetate
CID 16643911

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate (CID 4311186) is dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate is COC(=O)C1CSC(C(=O)OC)N1C(=O)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
The InChIKey is YZTZNHSHUNVZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-26-18(24)15-13-28-17(19(25)27-2)22(15)16(23)12-20-8-10-21(11-9-20)14-6-4-3-5-7-14/h3-7,15,17H,8-13H2,1-2H3.
What are the key properties of dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate has a molecular weight of 407.49 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(4-phenylpiperazin-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate is sourced from PubChem (CID 4311186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).