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

C19H26N3O5S+ — CID 7084990

IUPACdimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1SC[C@@H](C(=O)OC)N1C(=O)C[NH+]1CCN(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/p+1/t15-,17+/m0/s1
InChIKeyYZTZNHSHUNVZCK-DOTOQJQBSA-O
MW408.50 g/mol
LogP-0.99
Rot. Bonds5

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

dimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate (PubChem CID 7084990) has the molecular formula C19H26N3O5S+ and a molecular weight of 408.50 g/mol. Its IUPAC name is dimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate
PubChem CID7084990
Molecular FormulaC19H26N3O5S+
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Namedimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1SC[C@@H](C(=O)OC)N1C(=O)C[NH+]1CCN(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/p+1/t15-,17+/m0/s1
InChIKeyYZTZNHSHUNVZCK-DOTOQJQBSA-O
XLogP-0.99
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate
CID 7032983
dimethyl 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 3610738
dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 7100487
dimethyl (2S,4R)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 7100497
dimethyl (2R,4R)-3-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 11877810
methyl (2S)-4-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetyl]thiomorpholine-2-carboxylate
CID 8595552
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7106994
methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2685095
N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688802
N-(2,6-diethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 6985943
dimethyl (2R,4R)-3-[(4-chlorophenyl)carbamoyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 1476484
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346325

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate (CID 7084990) is dimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate is COC(=O)[C@H]1SC[C@@H](C(=O)OC)N1C(=O)C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of dimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
The InChIKey is YZTZNHSHUNVZCK-DOTOQJQBSA-O. 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/p+1/t15-,17+/m0/s1.
What are the key properties of dimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
dimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate has a molecular weight of 408.50 g/mol, XLogP of -0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4R)-3-[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]-1,3-thiazolidine-2,4-dicarboxylate is sourced from PubChem (CID 7084990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).