N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide

C22H25ClN2O3S — CID 126239726

IUPACN-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
SMILESCOc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-15-9-11-25(12-10-15)22(29)16-3-8-19(20(13-16)27-2)28-14-21(26)24-18-6-4-17(23)5-7-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,26)
InChIKeyGFUHWCKGIKPBDR-UHFFFAOYSA-N
MW432.97 g/mol
LogP4.77
Rot. Bonds6

About N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide

N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide (PubChem CID 126239726) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
PubChem CID126239726
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC NameN-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
SMILESCOc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-15-9-11-25(12-10-15)22(29)16-3-8-19(20(13-16)27-2)28-14-21(26)24-18-6-4-17(23)5-7-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,26)
InChIKeyGFUHWCKGIKPBDR-UHFFFAOYSA-N
XLogP4.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126246243
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dichlorophenyl)acetamide
CID 126276472
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-methoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 126270629
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126272361
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126236353
(3-chloro-4-methoxyphenyl)-(4-methylpiperidin-1-yl)methanethione
CID 3577905
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide
CID 126269613
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126263965
4-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 45397187
N-(3,4-dimethoxyphenyl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942812

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide (CID 126239726) is N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide is COc1cc(C(=S)N2CCC(C)CC2)ccc1OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide?
The InChIKey is GFUHWCKGIKPBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-15-9-11-25(12-10-15)22(29)16-3-8-19(20(13-16)27-2)28-14-21(26)24-18-6-4-17(23)5-7-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,26).
What are the key properties of N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide?
N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide has a molecular weight of 432.97 g/mol, XLogP of 4.77, 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-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide is sourced from PubChem (CID 126239726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).