N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide

C20H24ClN3O3S — CID 4825472

IUPACN-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide
SMILESCC1CCCN(CC(=O)NCCN2C(=O)SC(=Cc3ccccc3Cl)C2=O)C1
InChIInChI=1S/C20H24ClN3O3S/c1-14-5-4-9-23(12-14)13-18(25)22-8-10-24-19(26)17(28-20(24)27)11-15-6-2-3-7-16(15)21/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3,(H,22,25)
InChIKeyQNEUZNKEEIJFNK-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.22
Rot. Bonds6

About N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide

N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide (PubChem CID 4825472) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide
PubChem CID4825472
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC NameN-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide
SMILESCC1CCCN(CC(=O)NCCN2C(=O)SC(=Cc3ccccc3Cl)C2=O)C1
InChIInChI=1S/C20H24ClN3O3S/c1-14-5-4-9-23(12-14)13-18(25)22-8-10-24-19(26)17(28-20(24)27)11-15-6-2-3-7-16(15)21/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3,(H,22,25)
InChIKeyQNEUZNKEEIJFNK-UHFFFAOYSA-N
XLogP3.22
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 18083477
2-(4-benzylpiperazin-1-yl)-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 4688828
N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4027503
N-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 24638472
3-acetamido-N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
CID 17473855
2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
CID 92657349
N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 17481607
N-[2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24602096
5-[(2-chlorophenyl)methylidene]-3-[(cyclohexylamino)methyl]-1,3-thiazolidine-2,4-dione
CID 171132084
N-[2-[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 27565249
2-chloro-N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4858650
N-[2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 24536803

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide?
The IUPAC name of N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide (CID 4825472) is N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide.
What is the SMILES notation for N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide?
The canonical SMILES for N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide is CC1CCCN(CC(=O)NCCN2C(=O)SC(=Cc3ccccc3Cl)C2=O)C1.
What is the InChIKey of N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide?
The InChIKey is QNEUZNKEEIJFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-14-5-4-9-23(12-14)13-18(25)22-8-10-24-19(26)17(28-20(24)27)11-15-6-2-3-7-16(15)21/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3,(H,22,25).
What are the key properties of N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide?
N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide has a molecular weight of 421.95 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-methylpiperidin-1-yl)acetamide is sourced from PubChem (CID 4825472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).