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

C21H22ClIN2O3S — CID 126272361

IUPACN-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
SMILESCOc1cc(C(=S)N2CCCCC2)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClIN2O3S/c1-27-18-12-14(21(29)25-9-3-2-4-10-25)11-17(23)20(18)28-13-19(26)24-16-7-5-15(22)6-8-16/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,24,26)
InChIKeyPRXLYXBDOCJJRF-UHFFFAOYSA-N
MW544.84 g/mol
LogP5.13
Rot. Bonds6

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

N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide (PubChem CID 126272361) has the molecular formula C21H22ClIN2O3S and a molecular weight of 544.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
PubChem CID126272361
Molecular FormulaC21H22ClIN2O3S
Molecular Weight544.84 g/mol
Exact Mass544.01
IUPAC NameN-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
SMILESCOc1cc(C(=S)N2CCCCC2)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClIN2O3S/c1-27-18-12-14(21(29)25-9-3-2-4-10-25)11-17(23)20(18)28-13-19(26)24-16-7-5-15(22)6-8-16/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,24,26)
InChIKeyPRXLYXBDOCJJRF-UHFFFAOYSA-N
XLogP5.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.84
LogP ≤ 55.13
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

2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126263104
2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126274308
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
N-(4-chlorophenyl)-2-(4-formyl-2-iodo-6-methoxyphenoxy)acetamide
CID 17202159
N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126246243
N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126239726
2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126251653
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
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126278513
2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126271903
4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide (CID 126272361) is N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide is COc1cc(C(=S)N2CCCCC2)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide?
The InChIKey is PRXLYXBDOCJJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClIN2O3S/c1-27-18-12-14(21(29)25-9-3-2-4-10-25)11-17(23)20(18)28-13-19(26)24-16-7-5-15(22)6-8-16/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,24,26).
What are the key properties of N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide?
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide has a molecular weight of 544.84 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide is sourced from PubChem (CID 126272361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).