dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate

C20H27N3O6S — CID 7100487

IUPACdimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1CS[C@H](C(=O)OC)N1C(=O)CN1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H27N3O6S/c1-27-15-6-4-14(5-7-15)22-10-8-21(9-11-22)12-17(24)23-16(19(25)28-2)13-30-18(23)20(26)29-3/h4-7,16,18H,8-13H2,1-3H3/t16-,18-/m1/s1
InChIKeyLVGYSMKAQBPGID-SJLPKXTDSA-N
MW437.52 g/mol
LogP0.43
Rot. Bonds6

About dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate

dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate (PubChem CID 7100487) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
PubChem CID7100487
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Namedimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1CS[C@H](C(=O)OC)N1C(=O)CN1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H27N3O6S/c1-27-15-6-4-14(5-7-15)22-10-8-21(9-11-22)12-17(24)23-16(19(25)28-2)13-30-18(23)20(26)29-3/h4-7,16,18H,8-13H2,1-3H3/t16-,18-/m1/s1
InChIKeyLVGYSMKAQBPGID-SJLPKXTDSA-N
XLogP0.43
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate
CID 3610738
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995439
2-[4-(4-methoxyphenyl)piperazin-1-yl]acetohydrazide
CID 2755809
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 863788
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]piperazine-1-carbaldehyde
CID 108995948
methyl (3R)-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8591025
4-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 20680478
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-phenylethanone
CID 863811
propan-2-yl 2-[4-(4-methoxyphenyl)piperazin-1-yl]acetate
CID 60688983
dimethyl (2R,4S)-3-(2-morpholin-4-ium-4-ylacetyl)-1,3-thiazolidine-2,4-dicarboxylate
CID 7032983
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 8587824
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate (CID 7100487) is dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate is COC(=O)[C@H]1CS[C@H](C(=O)OC)N1C(=O)CN1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
The InChIKey is LVGYSMKAQBPGID-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-27-15-6-4-14(5-7-15)22-10-8-21(9-11-22)12-17(24)23-16(19(25)28-2)13-30-18(23)20(26)29-3/h4-7,16,18H,8-13H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate?
dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate has a molecular weight of 437.52 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-1,3-thiazolidine-2,4-dicarboxylate is sourced from PubChem (CID 7100487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).