N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide

C25H30ClN3O4S — CID 23100452

IUPACN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESCOc1cc(CN(C(=S)NC(=O)Cc2ccc(Cl)cc2)C2CCCCC2)ccc1OCC(N)=O
InChIInChI=1S/C25H30ClN3O4S/c1-32-22-13-18(9-12-21(22)33-16-23(27)30)15-29(20-5-3-2-4-6-20)25(34)28-24(31)14-17-7-10-19(26)11-8-17/h7-13,20H,2-6,14-16H2,1H3,(H2,27,30)(H,28,31,34)
InChIKeyVEPAVFMRUHOLHZ-UHFFFAOYSA-N
MW504.05 g/mol
LogP3.99
Rot. Bonds9

About N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide

N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide (PubChem CID 23100452) has the molecular formula C25H30ClN3O4S and a molecular weight of 504.05 g/mol. Its IUPAC name is N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide
PubChem CID23100452
Molecular FormulaC25H30ClN3O4S
Molecular Weight504.05 g/mol
Exact Mass503.16
IUPAC NameN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide
SMILESCOc1cc(CN(C(=S)NC(=O)Cc2ccc(Cl)cc2)C2CCCCC2)ccc1OCC(N)=O
InChIInChI=1S/C25H30ClN3O4S/c1-32-22-13-18(9-12-21(22)33-16-23(27)30)15-29(20-5-3-2-4-6-20)25(34)28-24(31)14-17-7-10-19(26)11-8-17/h7-13,20H,2-6,14-16H2,1H3,(H2,27,30)(H,28,31,34)
InChIKeyVEPAVFMRUHOLHZ-UHFFFAOYSA-N
XLogP3.99
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-iodobenzamide
CID 21170925
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-3-chloro-N-cyclohexylbenzamide
CID 22779363
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide
CID 23101370
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-2-chloro-N-cyclohexylbenzamide
CID 22779364
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-methylbutanamide
CID 19629245
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexylhexanamide
CID 19630167
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-methoxybenzamide
CID 22778466
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-ethoxybenzamide
CID 22781242
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-propoxybenzamide
CID 22783057
2-[4-[[cyclohexyl-[2-(2-nitrophenoxy)acetyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 23096806
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-3,5-dibromo-N-cyclohexyl-2-methoxybenzamide
CID 21171013
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-N-cyclohexyl-3-(2-methylpropoxy)benzamide
CID 23096416

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide?
The IUPAC name of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide (CID 23100452) is N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide is COc1cc(CN(C(=S)NC(=O)Cc2ccc(Cl)cc2)C2CCCCC2)ccc1OCC(N)=O.
What is the InChIKey of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide?
The InChIKey is VEPAVFMRUHOLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4S/c1-32-22-13-18(9-12-21(22)33-16-23(27)30)15-29(20-5-3-2-4-6-20)25(34)28-24(31)14-17-7-10-19(26)11-8-17/h7-13,20H,2-6,14-16H2,1H3,(H2,27,30)(H,28,31,34).
What are the key properties of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide?
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide has a molecular weight of 504.05 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 23100452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).