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

C27H35N3O5S — CID 23101370

IUPACN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)cc1
InChIInChI=1S/C27H35N3O5S/c1-3-15-34-22-12-10-20(11-13-22)26(32)29-27(36)30(21-7-5-4-6-8-21)17-19-9-14-23(24(16-19)33-2)35-18-25(28)31/h9-14,16,21H,3-8,15,17-18H2,1-2H3,(H2,28,31)(H,29,32,36)
InChIKeyXHAHWCMZFKWQFT-UHFFFAOYSA-N
MW513.66 g/mol
LogP4.20
Rot. Bonds11

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

N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide (PubChem CID 23101370) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide
PubChem CID23101370
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC NameN-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)cc1
InChIInChI=1S/C27H35N3O5S/c1-3-15-34-22-12-10-20(11-13-22)26(32)29-27(36)30(21-7-5-4-6-8-21)17-19-9-14-23(24(16-19)33-2)35-18-25(28)31/h9-14,16,21H,3-8,15,17-18H2,1-2H3,(H2,28,31)(H,29,32,36)
InChIKeyXHAHWCMZFKWQFT-UHFFFAOYSA-N
XLogP4.20
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-N-cyclohexyl-3-propoxybenzamide
CID 22783057
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-2-(4-chlorophenyl)acetamide
CID 23100452
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-methylbutanamide
CID 19629245
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]-3-chloro-N-cyclohexylbenzamide
CID 22779363
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-(2-methylpropoxy)benzamide
CID 23096416
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-3,5-dibromo-N-cyclohexyl-2-methoxybenzamide
CID 21171013
2-[4-[[cyclohexyl-[2-(2-nitrophenoxy)acetyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 23096806

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide (CID 23101370) is N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)cc1.
What is the InChIKey of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide?
The InChIKey is XHAHWCMZFKWQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-3-15-34-22-12-10-20(11-13-22)26(32)29-27(36)30(21-7-5-4-6-8-21)17-19-9-14-23(24(16-19)33-2)35-18-25(28)31/h9-14,16,21H,3-8,15,17-18H2,1-2H3,(H2,28,31)(H,29,32,36).
What are the key properties of N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide?
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide has a molecular weight of 513.66 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl-cyclohexylcarbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 23101370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).