tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate

C23H31N3O6S — CID 87386311

IUPACtert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate
SMILESCOCCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H31N3O6S/c1-23(2,3)32-21(28)24-16-8-6-10-26(14-16)19-15(13-18-20(27)25-22(29)33-18)7-5-9-17(19)31-12-11-30-4/h5,7,9,13,16H,6,8,10-12,14H2,1-4H3,(H,24,28)(H,25,27,29)/b18-13-/t16-/m1/s1
InChIKeyFNCUHHSWUTVLIE-OKSBFYSISA-N
MW477.58 g/mol
LogP3.53
Rot. Bonds7

About tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate (PubChem CID 87386311) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate
PubChem CID87386311
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Nametert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate
SMILESCOCCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H31N3O6S/c1-23(2,3)32-21(28)24-16-8-6-10-26(14-16)19-15(13-18-20(27)25-22(29)33-18)7-5-9-17(19)31-12-11-30-4/h5,7,9,13,16H,6,8,10-12,14H2,1-4H3,(H,24,28)(H,25,27,29)/b18-13-/t16-/m1/s1
InChIKeyFNCUHHSWUTVLIE-OKSBFYSISA-N
XLogP3.53
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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 N-[(3S)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenyl]pyrrolidin-3-yl]carbamate
CID 58423323
tert-butyl N-[(3S)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl]pyrrolidin-3-yl]carbamate
CID 58423258
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-[1-[2-chloro-6-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate
CID 91255242
tert-butyl N-[1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-hydroxypiperidin-3-yl]carbamate
CID 140567657
tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 53252079
(5Z)-5-[[2-[(3S)-3-aminopyrrolidin-1-yl]-3-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609479
(5Z)-5-[[3-cyclobutyloxy-2-[(3R)-3-methylpiperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 143920451
tert-butyl N-[(3R)-1-(2-bromo-6-formylphenyl)piperidin-3-yl]carbamate
CID 58423167
(5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609481
N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide
CID 123313798

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate is COCCOc1cccc(/C=C2\SC(=O)NC2=O)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate?
The InChIKey is FNCUHHSWUTVLIE-OKSBFYSISA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-23(2,3)32-21(28)24-16-8-6-10-26(14-16)19-15(13-18-20(27)25-22(29)33-18)7-5-9-17(19)31-12-11-30-4/h5,7,9,13,16H,6,8,10-12,14H2,1-4H3,(H,24,28)(H,25,27,29)/b18-13-/t16-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate has a molecular weight of 477.58 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 87386311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).