N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide

C18H19NO3S — CID 2453420

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H19NO3S/c20-18(10-11-23-15-6-2-1-3-7-15)19-12-14-13-21-16-8-4-5-9-17(16)22-14/h1-9,14H,10-13H2,(H,19,20)/t14-/m0/s1
InChIKeyLYDMNMXPHLCHRE-AWEZNQCLSA-N
MW329.42 g/mol
LogP3.12
Rot. Bonds6

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide (PubChem CID 2453420) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide
PubChem CID2453420
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H19NO3S/c20-18(10-11-23-15-6-2-1-3-7-15)19-12-14-13-21-16-8-4-5-9-17(16)22-14/h1-9,14H,10-13H2,(H,19,20)/t14-/m0/s1
InChIKeyLYDMNMXPHLCHRE-AWEZNQCLSA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-naphthalen-2-ylsulfanylacetamide
CID 4883042
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 55358878
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171468
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970
5-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpentanamide
CID 82012034
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
2-benzhydryloxy-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 55359889
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide (CID 2453420) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide?
The InChIKey is LYDMNMXPHLCHRE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(10-11-23-15-6-2-1-3-7-15)19-12-14-13-21-16-8-4-5-9-17(16)22-14/h1-9,14H,10-13H2,(H,19,20)/t14-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide has a molecular weight of 329.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 2453420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).