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

C20H25N3O4S — CID 58423252

IUPACtert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)27-18(25)21-14-8-6-10-23(12-14)15-9-5-4-7-13(15)11-16-17(24)22-19(26)28-16/h4-5,7,9,11,14H,6,8,10,12H2,1-3H3,(H,21,25)(H,22,24,26)/b16-11-/t14-/m1/s1
InChIKeyBXJDQSTZXGDDBY-VQCBNXJZSA-N
MW403.50 g/mol
LogP3.50
Rot. Bonds3

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

tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate (PubChem CID 58423252) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate
PubChem CID58423252
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nametert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)27-18(25)21-14-8-6-10-23(12-14)15-9-5-4-7-13(15)11-16-17(24)22-19(26)28-16/h4-5,7,9,11,14H,6,8,10,12H2,1-3H3,(H,21,25)(H,22,24,26)/b16-11-/t14-/m1/s1
InChIKeyBXJDQSTZXGDDBY-VQCBNXJZSA-N
XLogP3.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-6-(2-methoxyethoxy)phenyl]piperidin-3-yl]carbamate
CID 87386311
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-methoxyphenyl]pyrrolidin-3-yl]carbamate
CID 58423258
tert-butyl N-[(3S)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenyl]pyrrolidin-3-yl]carbamate
CID 58423323
(5Z)-5-[(2-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 89110146
tert-butyl N-[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 53252079
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-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate
CID 91336761
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-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
2-tert-butyl-4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazine-1-carboxylic acid
CID 87386531
tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate
CID 140648978

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]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]phenyl]piperidin-3-yl]carbamate (CID 58423252) is tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]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]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]phenyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccccc2/C=C2\SC(=O)NC2=O)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate?
The InChIKey is BXJDQSTZXGDDBY-VQCBNXJZSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(2,3)27-18(25)21-14-8-6-10-23(12-14)15-9-5-4-7-13(15)11-16-17(24)22-19(26)28-16/h4-5,7,9,11,14H,6,8,10,12H2,1-3H3,(H,21,25)(H,22,24,26)/b16-11-/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperidin-3-yl]carbamate has a molecular weight of 403.50 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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]phenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58423252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).