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

C20H17FN2O3S2 — CID 112778325

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17FN2O3S2/c1-12(19(24)22-15-6-7-17-18(10-15)26-9-8-25-17)28-20-23-16(11-27-20)13-2-4-14(21)5-3-13/h2-7,10-12H,8-9H2,1H3,(H,22,24)
InChIKeyLOUZUKPTOOBCCI-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.84
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide (PubChem CID 112778325) has the molecular formula C20H17FN2O3S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
PubChem CID112778325
Molecular FormulaC20H17FN2O3S2
Molecular Weight416.50 g/mol
Exact Mass416.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17FN2O3S2/c1-12(19(24)22-15-6-7-17-18(10-15)26-9-8-25-17)28-20-23-16(11-27-20)13-2-4-14(21)5-3-13/h2-7,10-12H,8-9H2,1H3,(H,22,24)
InChIKeyLOUZUKPTOOBCCI-UHFFFAOYSA-N
XLogP4.84
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 8015493
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2630271
(2R)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8943402
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 8010429
N-cyclohexyl-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112778344
(2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 8943365
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 7804899
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7914346
ethyl 2-[2-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 7455208
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41179827
(2S)-N-(2-cyanophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 2591295
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7857155

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide (CID 112778325) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide is CC(Sc1nc(-c2ccc(F)cc2)cs1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
The InChIKey is LOUZUKPTOOBCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S2/c1-12(19(24)22-15-6-7-17-18(10-15)26-9-8-25-17)28-20-23-16(11-27-20)13-2-4-14(21)5-3-13/h2-7,10-12H,8-9H2,1H3,(H,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide has a molecular weight of 416.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 112778325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).