3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide

C16H19N3O3S — CID 50953496

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESO=C(CCSc1ccc2c(c1)OCCO2)NCCc1cnc[nH]1
InChIInChI=1S/C16H19N3O3S/c20-16(18-5-3-12-10-17-11-19-12)4-8-23-13-1-2-14-15(9-13)22-7-6-21-14/h1-2,9-11H,3-8H2,(H,17,19)(H,18,20)
InChIKeyMFLLNUAFLJWKKY-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.02
Rot. Bonds7

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (PubChem CID 50953496) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
PubChem CID50953496
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
SMILESO=C(CCSc1ccc2c(c1)OCCO2)NCCc1cnc[nH]1
InChIInChI=1S/C16H19N3O3S/c20-16(18-5-3-12-10-17-11-19-12)4-8-23-13-1-2-14-15(9-13)22-7-6-21-14/h1-2,9-11H,3-8H2,(H,17,19)(H,18,20)
InChIKeyMFLLNUAFLJWKKY-UHFFFAOYSA-N
XLogP2.02
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119548831
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoylamino]propanoic acid
CID 119351117
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(5-methylfuran-2-yl)ethyl]propanamide
CID 91769005
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
3-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 71754922
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
3-(1,3-benzodioxol-5-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide
CID 45237619
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide
CID 91835698
2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 71754796
2-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 51829857
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119642255

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide (CID 50953496) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide is O=C(CCSc1ccc2c(c1)OCCO2)NCCc1cnc[nH]1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
The InChIKey is MFLLNUAFLJWKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-16(18-5-3-12-10-17-11-19-12)4-8-23-13-1-2-14-15(9-13)22-7-6-21-14/h1-2,9-11H,3-8H2,(H,17,19)(H,18,20).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide has a molecular weight of 333.41 g/mol, XLogP of 2.02, 7 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-[2-(1H-imidazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 50953496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).