2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide

C16H21NO3S — CID 17405781

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide
SMILESO=C(CSCc1ccc2c(c1)OCO2)NC1CCCCC1
InChIInChI=1S/C16H21NO3S/c18-16(17-13-4-2-1-3-5-13)10-21-9-12-6-7-14-15(8-12)20-11-19-14/h6-8,13H,1-5,9-11H2,(H,17,18)
InChIKeyCQFIPMROBYMQAZ-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.10
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide (PubChem CID 17405781) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide
PubChem CID17405781
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide
SMILESO=C(CSCc1ccc2c(c1)OCO2)NC1CCCCC1
InChIInChI=1S/C16H21NO3S/c18-16(17-13-4-2-1-3-5-13)10-21-9-12-6-7-14-15(8-12)20-11-19-14/h6-8,13H,1-5,9-11H2,(H,17,18)
InChIKeyCQFIPMROBYMQAZ-UHFFFAOYSA-N
XLogP3.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11925427
N-cyclopentyl-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309803
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-cycloheptylacetamide
CID 51260808
N-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53279549
(2S)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-methylpropanamide
CID 166443374
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 2680807
1-(1,3-benzodioxol-5-ylmethyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 91955262
N-cyclooctyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 86944075
1,3-benzodioxol-5-ylmethyl-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]azanium
CID 7236826
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide (CID 17405781) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide is O=C(CSCc1ccc2c(c1)OCO2)NC1CCCCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide?
The InChIKey is CQFIPMROBYMQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-16(17-13-4-2-1-3-5-13)10-21-9-12-6-7-14-15(8-12)20-11-19-14/h6-8,13H,1-5,9-11H2,(H,17,18).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide has a molecular weight of 307.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-N-cyclohexylacetamide is sourced from PubChem (CID 17405781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).