2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

C18H25NO3S — CID 60603562

IUPAC2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(SCC1CCCCC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25NO3S/c1-13(23-12-14-5-3-2-4-6-14)18(20)19-15-7-8-16-17(11-15)22-10-9-21-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H,19,20)
InChIKeyWGKPADVFFIWLBD-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.10
Rot. Bonds5

About 2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (PubChem CID 60603562) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
PubChem CID60603562
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
SMILESCC(SCC1CCCCC1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25NO3S/c1-13(23-12-14-5-3-2-4-6-14)18(20)19-15-7-8-16-17(11-15)22-10-9-21-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H,19,20)
InChIKeyWGKPADVFFIWLBD-UHFFFAOYSA-N
XLogP4.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
CID 8875771
cyclopentyl-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-dimethylazanium
CID 8875769
(3R)-3-amino-4-cyclohexyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propoxybutanamide
CID 70649305
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-phenoxyethylsulfanyl)propanamide
CID 32513261
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42981298
N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776341
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
2-cyclopentyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 47097716
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 7458639
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7466947

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The IUPAC name of 2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide (CID 60603562) is 2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide.
What is the SMILES notation for 2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The canonical SMILES for 2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is CC(SCC1CCCCC1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
The InChIKey is WGKPADVFFIWLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-13(23-12-14-5-3-2-4-6-14)18(20)19-15-7-8-16-17(11-15)22-10-9-21-16/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H,19,20).
What are the key properties of 2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide?
2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide has a molecular weight of 335.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide is sourced from PubChem (CID 60603562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).