2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide

C23H27IN2O3S — CID 126269116

IUPAC2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(C(=S)N2CCC(C)CC2)cc(I)c1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C23H27IN2O3S/c1-15-8-10-26(11-9-15)23(30)17-12-18(24)22(20(13-17)28-3)29-14-21(27)25-19-7-5-4-6-16(19)2/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,27)
InChIKeyKUPCKFMWSOTYMM-UHFFFAOYSA-N
MW538.45 g/mol
LogP5.03
Rot. Bonds6

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

2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126269116) has the molecular formula C23H27IN2O3S and a molecular weight of 538.45 g/mol. Its IUPAC name is 2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126269116
Molecular FormulaC23H27IN2O3S
Molecular Weight538.45 g/mol
Exact Mass538.08
IUPAC Name2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(C(=S)N2CCC(C)CC2)cc(I)c1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C23H27IN2O3S/c1-15-8-10-26(11-9-15)23(30)17-12-18(24)22(20(13-17)28-3)29-14-21(27)25-19-7-5-4-6-16(19)2/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,27)
InChIKeyKUPCKFMWSOTYMM-UHFFFAOYSA-N
XLogP5.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 55.03
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-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide
CID 126269613
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 126261670
2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126263104
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126232347
2-[4-[(E)-hydroxyiminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126269915
N-(2,3-dimethylphenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126245955
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126274817
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126272361
2-[2-iodo-6-methoxy-4-[(2-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126267141
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 1008844
N-[(2R)-butan-2-yl]-N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126176715
2-[2-bromo-4-(hydroxyiminomethyl)-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 57365555

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide (CID 126269116) is 2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide is COc1cc(C(=S)N2CCC(C)CC2)cc(I)c1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is KUPCKFMWSOTYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27IN2O3S/c1-15-8-10-26(11-9-15)23(30)17-12-18(24)22(20(13-17)28-3)29-14-21(27)25-19-7-5-4-6-16(19)2/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,27).
What are the key properties of 2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide?
2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 538.45 g/mol, XLogP of 5.03, 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-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126269116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).