N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide

C16H19N3O5S — CID 121155304

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CC(N3C(=O)CSC3=O)C2)cc1OC
InChIInChI=1S/C16H19N3O5S/c1-23-12-4-3-10(5-13(12)24-2)6-17-15(21)18-7-11(8-18)19-14(20)9-25-16(19)22/h3-5,11H,6-9H2,1-2H3,(H,17,21)
InChIKeyUQTNPJGQVCMUJF-UHFFFAOYSA-N
MW365.41 g/mol
LogP1.29
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide (PubChem CID 121155304) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide
PubChem CID121155304
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CC(N3C(=O)CSC3=O)C2)cc1OC
InChIInChI=1S/C16H19N3O5S/c1-23-12-4-3-10(5-13(12)24-2)6-17-15(21)18-7-11(8-18)19-14(20)9-25-16(19)22/h3-5,11H,6-9H2,1-2H3,(H,17,21)
InChIKeyUQTNPJGQVCMUJF-UHFFFAOYSA-N
XLogP1.29
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
N-[(3,4-dimethoxyphenyl)methyl]-4-(2,5-dioxoimidazolidin-1-yl)piperidine-1-carboxamide
CID 121160487
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 38151892
N-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 95483224
N-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 60570421
N-[(3-methoxy-4-methylphenyl)methyl]-4-methylpiperidine-1-carboxamide
CID 60570389
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 38198135
N-[(3-methoxy-4-propoxyphenyl)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 86979197
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carboxamide
CID 100633542
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 125445475
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150163
N-[(3,4-dimethoxyphenyl)methyl]-5-oxo-1-propylpyrrolidine-3-carboxamide
CID 113181947

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide (CID 121155304) is N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide is COc1ccc(CNC(=O)N2CC(N3C(=O)CSC3=O)C2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide?
The InChIKey is UQTNPJGQVCMUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-23-12-4-3-10(5-13(12)24-2)6-17-15(21)18-7-11(8-18)19-14(20)9-25-16(19)22/h3-5,11H,6-9H2,1-2H3,(H,17,21).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carboxamide is sourced from PubChem (CID 121155304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).