2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide

C24H26FN3O3S — CID 60543029

IUPAC2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O3S/c1-4-28-20(18-7-10-21-22(13-18)31-12-11-30-21)14-26-24(28)32-16(3)23(29)27-15(2)17-5-8-19(25)9-6-17/h5-10,13-16H,4,11-12H2,1-3H3,(H,27,29)
InChIKeyTWJHDMQARUSWAF-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.84
Rot. Bonds7

About 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide

2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide (PubChem CID 60543029) has the molecular formula C24H26FN3O3S and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide
PubChem CID60543029
Molecular FormulaC24H26FN3O3S
Molecular Weight455.56 g/mol
Exact Mass455.17
IUPAC Name2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C(=O)NC(C)c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O3S/c1-4-28-20(18-7-10-21-22(13-18)31-12-11-30-21)14-26-24(28)32-16(3)23(29)27-15(2)17-5-8-19(25)9-6-17/h5-10,13-16H,4,11-12H2,1-3H3,(H,27,29)
InChIKeyTWJHDMQARUSWAF-UHFFFAOYSA-N
XLogP4.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanamide
CID 41217865
2-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoylamino]thiophene-3-carboxamide
CID 55423798
6-amino-5-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 46815004
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 30989759
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 51139785
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 18193871
(2S)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7239908
2,2,2-trifluoroethyl N-[2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylethyl]carbamate
CID 56529245
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 17392830
(3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one
CID 94819417
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 27840316
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 30989887

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide?
The IUPAC name of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide (CID 60543029) is 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide?
The canonical SMILES for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C(=O)NC(C)c1ccc(F)cc1.
What is the InChIKey of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide?
The InChIKey is TWJHDMQARUSWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S/c1-4-28-20(18-7-10-21-22(13-18)31-12-11-30-21)14-26-24(28)32-16(3)23(29)27-15(2)17-5-8-19(25)9-6-17/h5-10,13-16H,4,11-12H2,1-3H3,(H,27,29).
What are the key properties of 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide?
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide has a molecular weight of 455.56 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 60543029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).