tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate

C24H31N3O5S — CID 46543626

IUPACtert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)cc1
InChIInChI=1S/C24H31N3O5S/c1-16-5-7-17(8-6-16)15-19-21(29)27(23(31)33-19)14-11-25-20(28)18-9-12-26(13-10-18)22(30)32-24(2,3)4/h5-8,15,18H,9-14H2,1-4H3,(H,25,28)/b19-15-
InChIKeyCVTZDGUTCNYEQM-CYVLTUHYSA-N
MW473.60 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 46543626) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID46543626
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Nametert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate
SMILESCc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)cc1
InChIInChI=1S/C24H31N3O5S/c1-16-5-7-17(8-6-16)15-19-21(29)27(23(31)33-19)14-11-25-20(28)18-9-12-26(13-10-18)22(30)32-24(2,3)4/h5-8,15,18H,9-14H2,1-4H3,(H,25,28)/b19-15-
InChIKeyCVTZDGUTCNYEQM-CYVLTUHYSA-N
XLogP3.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
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-[1-[2-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-1-oxopropan-2-yl]carbamate
CID 55561288
3,3-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 8923495
N-[2-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 2635846
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropanecarboxamide
CID 26186571
1-(4-chlorobenzoyl)-N-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-4-carboxamide
CID 16547499
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylacetamide
CID 4694380
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexanecarboxamide
CID 27512927
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 11914718
5-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 7921255
N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 6389065
2-(2-chlorophenoxy)-N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4812554
N-[2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 93030306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate (CID 46543626) is tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate is Cc1ccc(/C=C2\SC(=O)N(CCNC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)cc1.
What is the InChIKey of tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is CVTZDGUTCNYEQM-CYVLTUHYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-16-5-7-17(8-6-16)15-19-21(29)27(23(31)33-19)14-11-25-20(28)18-9-12-26(13-10-18)22(30)32-24(2,3)4/h5-8,15,18H,9-14H2,1-4H3,(H,25,28)/b19-15-.
What are the key properties of tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 46543626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).