N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide

C20H35NO4S — CID 170128889

IUPACN-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide
SMILESCSOCC1CCC(COCCC(=O)NC2CCC(C(C)=O)CC2)CC1
InChIInChI=1S/C20H35NO4S/c1-15(22)18-7-9-19(10-8-18)21-20(23)11-12-24-13-16-3-5-17(6-4-16)14-25-26-2/h16-19H,3-14H2,1-2H3,(H,21,23)
InChIKeyZMCIYMKSKSNQAD-UHFFFAOYSA-N
MW385.57 g/mol
LogP3.76
Rot. Bonds10

About N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide

N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide (PubChem CID 170128889) has the molecular formula C20H35NO4S and a molecular weight of 385.57 g/mol. Its IUPAC name is N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide.

Molecular Properties

Compound NameN-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide
PubChem CID170128889
Molecular FormulaC20H35NO4S
Molecular Weight385.57 g/mol
Exact Mass385.23
IUPAC NameN-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide
SMILESCSOCC1CCC(COCCC(=O)NC2CCC(C(C)=O)CC2)CC1
InChIInChI=1S/C20H35NO4S/c1-15(22)18-7-9-19(10-8-18)21-20(23)11-12-24-13-16-3-5-17(6-4-16)14-25-26-2/h16-19H,3-14H2,1-2H3,(H,21,23)
InChIKeyZMCIYMKSKSNQAD-UHFFFAOYSA-N
XLogP3.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylcyclohexyl)-2-[2-[(2-methylsulfanyloxyacetyl)amino]ethoxy]acetamide
CID 170195015
3-[[4-(methoxymethyl)cyclohexyl]methoxy]-N-(3-propanoylcyclobutyl)propanamide;molecular hydrogen
CID 169158765
3-[[4-(ethoxymethyl)cyclohexyl]methoxy]-N-(3-prop-2-enoylcyclobutyl)propanamide
CID 167464128
3-[[4-(butan-2-yloxymethyl)cyclohexyl]methoxy]-N-[3-(2-methylpropanoyl)cyclobutyl]propanamide
CID 169158368
ethane;N-[4-(2-methylpropanoyl)cyclohexyl]-4-[[4-(propan-2-yloxymethyl)cyclohexyl]methoxy]butanamide;molecular hydrogen
CID 169158753
3-(cyclopropylmethoxy)propanehydrazide
CID 63574361
N-(4-acetylcyclohexyl)-4-cyclohexyloxybutanamide
CID 177358183
N-(4-aminocyclohexyl)-3-ethoxypropanamide;hydrochloride
CID 119475217
N-(4-acetylcyclohexyl)-4-cyclohexyloxybutanamide;ethane
CID 177358182
cis-(1S,3R)-3-(3-ethoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 120675923
cis-(1R,3S)-3-(3-propoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 106321388
(2S)-2-[3-(cyclopropylmethoxy)propanoylamino]propanoic acid
CID 119943235

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide?
The IUPAC name of N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide (CID 170128889) is N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide.
What is the SMILES notation for N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide?
The canonical SMILES for N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide is CSOCC1CCC(COCCC(=O)NC2CCC(C(C)=O)CC2)CC1.
What is the InChIKey of N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide?
The InChIKey is ZMCIYMKSKSNQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO4S/c1-15(22)18-7-9-19(10-8-18)21-20(23)11-12-24-13-16-3-5-17(6-4-16)14-25-26-2/h16-19H,3-14H2,1-2H3,(H,21,23).
What are the key properties of N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide?
N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide has a molecular weight of 385.57 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylcyclohexyl)-3-[[4-(methylsulfanyloxymethyl)cyclohexyl]methoxy]propanamide is sourced from PubChem (CID 170128889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).