N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide

C22H27N3O4S — CID 55883057

IUPACN-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide
SMILESCCC(=O)N1CCCC(C(=O)NCCN2C(=O)SC(=Cc3ccc(C)cc3)C2=O)C1
InChIInChI=1S/C22H27N3O4S/c1-3-19(26)24-11-4-5-17(14-24)20(27)23-10-12-25-21(28)18(30-22(25)29)13-16-8-6-15(2)7-9-16/h6-9,13,17H,3-5,10-12,14H2,1-2H3,(H,23,27)
InChIKeyFYZDNUAUQDKINO-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.80
Rot. Bonds6

About N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide

N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide (PubChem CID 55883057) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide
PubChem CID55883057
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide
SMILESCCC(=O)N1CCCC(C(=O)NCCN2C(=O)SC(=Cc3ccc(C)cc3)C2=O)C1
InChIInChI=1S/C22H27N3O4S/c1-3-19(26)24-11-4-5-17(14-24)20(27)23-10-12-25-21(28)18(30-22(25)29)13-16-8-6-15(2)7-9-16/h6-9,13,17H,3-5,10-12,14H2,1-2H3,(H,23,27)
InChIKeyFYZDNUAUQDKINO-UHFFFAOYSA-N
XLogP2.80
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.80
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

tert-butyl 4-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethylcarbamoyl]piperidine-1-carboxylate
CID 46543626
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclopropanecarboxamide
CID 26186571
N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]adamantane-2-carboxamide
CID 46543632
N-[2-[(5Z)-5-[[4-(difluoromethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]cyclohexanecarboxamide
CID 27512927
3-[4-(azepan-1-yl)-4-oxobutyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762435
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-9H-xanthene-9-carboxamide
CID 3888247
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 55884317
5-methyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pyrazine-2-carboxamide
CID 7921255
3,3-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 8923495
(5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419152
2,5-dimethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]thiophene-3-carboxamide
CID 35191615
4-ethyl-N-[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 7839932

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide?
The IUPAC name of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide (CID 55883057) is N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide is CCC(=O)N1CCCC(C(=O)NCCN2C(=O)SC(=Cc3ccc(C)cc3)C2=O)C1.
What is the InChIKey of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide?
The InChIKey is FYZDNUAUQDKINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-3-19(26)24-11-4-5-17(14-24)20(27)23-10-12-25-21(28)18(30-22(25)29)13-16-8-6-15(2)7-9-16/h6-9,13,17H,3-5,10-12,14H2,1-2H3,(H,23,27).
What are the key properties of N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide?
N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide has a molecular weight of 429.54 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1-propanoylpiperidine-3-carboxamide is sourced from PubChem (CID 55883057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).