tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate

C22H27N3O5S — CID 58423195

IUPACtert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCCN(c2ccc(C(N)=O)cc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C22H27N3O5S/c1-22(2,3)30-18(26)9-13-5-4-8-25(12-13)16-7-6-14(19(23)27)10-15(16)11-17-20(28)24-21(29)31-17/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H2,23,27)(H,24,28,29)/b17-11-/t13-/m1/s1
InChIKeyXEJQLONDBYRBKR-GPLLRDDGSA-N
MW445.54 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate

tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate (PubChem CID 58423195) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate
PubChem CID58423195
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Nametert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CCCN(c2ccc(C(N)=O)cc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C22H27N3O5S/c1-22(2,3)30-18(26)9-13-5-4-8-25(12-13)16-7-6-14(19(23)27)10-15(16)11-17-20(28)24-21(29)31-17/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H2,23,27)(H,24,28,29)/b17-11-/t13-/m1/s1
InChIKeyXEJQLONDBYRBKR-GPLLRDDGSA-N
XLogP3.06
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate
CID 58423252
tert-butyl N-[3-[[1-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4,5-dimethoxyphenyl]pyrrolidin-3-yl]methylamino]propyl]carbamate
CID 91157335
tert-butyl N-[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-3-yl]methyl]carbamate
CID 58312863
tert-butyl N-[3-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 76782378
tert-butyl 2-[(3S)-1-(2-cyclobutyloxy-6-formylphenyl)piperidin-3-yl]acetate
CID 58423289
(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-4,5-dimethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58423122
tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate
CID 87386311
tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate
CID 58423119
(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87386998
tert-butyl N-[1-[2-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methylpropoxy)phenyl]piperidin-3-yl]carbamate
CID 87386489
tert-butyl 2-[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]acetate
CID 161078948
tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate
CID 158284379

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate (CID 58423195) is tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@H]1CCCN(c2ccc(C(N)=O)cc2/C=C2\SC(=O)NC2=O)C1.
What is the InChIKey of tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate?
The InChIKey is XEJQLONDBYRBKR-GPLLRDDGSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-22(2,3)30-18(26)9-13-5-4-8-25(12-13)16-7-6-14(19(23)27)10-15(16)11-17-20(28)24-21(29)31-17/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H2,23,27)(H,24,28,29)/b17-11-/t13-/m1/s1.
What are the key properties of tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate?
tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate has a molecular weight of 445.54 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-1-[4-carbamoyl-2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]acetate is sourced from PubChem (CID 58423195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).