N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide

C28H33N3O6S2 — CID 6389065

IUPACN-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)C2=O)cc1
InChIInChI=1S/C28H33N3O6S2/c1-19(2)21-6-10-24(11-7-21)39(35,36)30-15-12-22(13-16-30)26(32)29-14-17-31-27(33)25(38-28(31)34)18-20-4-8-23(37-3)9-5-20/h4-11,18-19,22H,12-17H2,1-3H3,(H,29,32)/b25-18+
InChIKeyKLJBBABPGKWQGK-XIEYBQDHSA-N
MW571.72 g/mol
LogP4.07
Rot. Bonds9

About N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide

N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 6389065) has the molecular formula C28H33N3O6S2 and a molecular weight of 571.72 g/mol. Its IUPAC name is N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID6389065
Molecular FormulaC28H33N3O6S2
Molecular Weight571.72 g/mol
Exact Mass571.18
IUPAC NameN-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)C2=O)cc1
InChIInChI=1S/C28H33N3O6S2/c1-19(2)21-6-10-24(11-7-21)39(35,36)30-15-12-22(13-16-30)26(32)29-14-17-31-27(33)25(38-28(31)34)18-20-4-8-23(37-3)9-5-20/h4-11,18-19,22H,12-17H2,1-3H3,(H,29,32)/b25-18+
InChIKeyKLJBBABPGKWQGK-XIEYBQDHSA-N
XLogP4.07
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of 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) is N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)C2=O)cc1.
What is the InChIKey of N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is KLJBBABPGKWQGK-XIEYBQDHSA-N. The full InChI is InChI=1S/C28H33N3O6S2/c1-19(2)21-6-10-24(11-7-21)39(35,36)30-15-12-22(13-16-30)26(32)29-14-17-31-27(33)25(38-28(31)34)18-20-4-8-23(37-3)9-5-20/h4-11,18-19,22H,12-17H2,1-3H3,(H,29,32)/b25-18+.
What are the key properties of N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 571.72 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5E)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 6389065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).