3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide

C15H20N2O3S — CID 119452447

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide
SMILESO=C(CCSc1ccc2c(c1)OCCO2)NC1CCNC1
InChIInChI=1S/C15H20N2O3S/c18-15(17-11-3-5-16-10-11)4-8-21-12-1-2-13-14(9-12)20-7-6-19-13/h1-2,9,11,16H,3-8,10H2,(H,17,18)
InChIKeyFOHUXECXOBJLMF-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.42
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide (PubChem CID 119452447) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide
PubChem CID119452447
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide
SMILESO=C(CCSc1ccc2c(c1)OCCO2)NC1CCNC1
InChIInChI=1S/C15H20N2O3S/c18-15(17-11-3-5-16-10-11)4-8-21-12-1-2-13-14(9-12)20-7-6-19-13/h1-2,9,11,16H,3-8,10H2,(H,17,18)
InChIKeyFOHUXECXOBJLMF-UHFFFAOYSA-N
XLogP1.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119388063
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119477281
N-[(1R,3R)-3-aminocyclopentyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 154889185
3-(4-fluorophenyl)sulfanyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119453174
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119472207
3-(3,4-dimethylphenyl)sulfanyl-N-piperidin-4-ylpropanamide;hydrochloride
CID 119389031
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119570732
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119512211
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119450802
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide (CID 119452447) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide is O=C(CCSc1ccc2c(c1)OCCO2)NC1CCNC1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide?
The InChIKey is FOHUXECXOBJLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-15(17-11-3-5-16-10-11)4-8-21-12-1-2-13-14(9-12)20-7-6-19-13/h1-2,9,11,16H,3-8,10H2,(H,17,18).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide has a molecular weight of 308.40 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide is sourced from PubChem (CID 119452447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).