2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide

C21H23IN2O3S — CID 126263104

IUPAC2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
SMILESCOc1cc(C(=S)N2CCCCC2)cc(I)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C21H23IN2O3S/c1-26-18-13-15(21(28)24-10-6-3-7-11-24)12-17(22)20(18)27-14-19(25)23-16-8-4-2-5-9-16/h2,4-5,8-9,12-13H,3,6-7,10-11,14H2,1H3,(H,23,25)
InChIKeyMUZIJZIRBOUHOV-UHFFFAOYSA-N
MW510.40 g/mol
LogP4.48
Rot. Bonds6

About 2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide

2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide (PubChem CID 126263104) has the molecular formula C21H23IN2O3S and a molecular weight of 510.40 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
PubChem CID126263104
Molecular FormulaC21H23IN2O3S
Molecular Weight510.40 g/mol
Exact Mass510.05
IUPAC Name2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
SMILESCOc1cc(C(=S)N2CCCCC2)cc(I)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C21H23IN2O3S/c1-26-18-13-15(21(28)24-10-6-3-7-11-24)12-17(22)20(18)27-14-19(25)23-16-8-4-2-5-9-16/h2,4-5,8-9,12-13H,3,6-7,10-11,14H2,1H3,(H,23,25)
InChIKeyMUZIJZIRBOUHOV-UHFFFAOYSA-N
XLogP4.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126272361
2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126274308
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126274817
2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126269116
2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126259259
2-[2-iodo-6-methoxy-4-[(2-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126267141
2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126271903
N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126234591
2-(2,6-dimethoxy-4-methylphenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7550487
2-[2-iodo-6-methoxy-4-[(3-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126257833
2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126251653
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126146369

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide (CID 126263104) is 2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide is COc1cc(C(=S)N2CCCCC2)cc(I)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide?
The InChIKey is MUZIJZIRBOUHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN2O3S/c1-26-18-13-15(21(28)24-10-6-3-7-11-24)12-17(22)20(18)27-14-19(25)23-16-8-4-2-5-9-16/h2,4-5,8-9,12-13H,3,6-7,10-11,14H2,1H3,(H,23,25).
What are the key properties of 2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide?
2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide has a molecular weight of 510.40 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126263104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).