(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

C24H20FN5O3S — CID 41179827

IUPAC(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
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H20FN5O3S/c1-15(23(31)27-18-4-7-20-21(14-18)33-13-12-32-20)34-24-29-28-22(16-8-10-26-11-9-16)30(24)19-5-2-17(25)3-6-19/h2-11,14-15H,12-13H2,1H3,(H,27,31)/t15-/m0/s1
InChIKeyJFFGGYOTRWVIFE-HNNXBMFYSA-N
MW477.52 g/mol
LogP4.36
Rot. Bonds6

About (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

(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 (PubChem CID 41179827) has the molecular formula C24H20FN5O3S and a molecular weight of 477.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41179827
Molecular FormulaC24H20FN5O3S
Molecular Weight477.52 g/mol
Exact Mass477.13
IUPAC Name(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
SMILESC[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H20FN5O3S/c1-15(23(31)27-18-4-7-20-21(14-18)33-13-12-32-20)34-24-29-28-22(16-8-10-26-11-9-16)30(24)19-5-2-17(25)3-6-19/h2-11,14-15H,12-13H2,1H3,(H,27,31)/t15-/m0/s1
InChIKeyJFFGGYOTRWVIFE-HNNXBMFYSA-N
XLogP4.36
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42968731
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41138554
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16513964
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559199
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 16514033
(2R)-N-(4-fluorophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895169
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40967931
(2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40795786
N-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418258
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5217347
(2S)-N-(4-bromophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25380446
N-(4-acetylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112780097

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (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?
The InChIKey is JFFGGYOTRWVIFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20FN5O3S/c1-15(23(31)27-18-4-7-20-21(14-18)33-13-12-32-20)34-24-29-28-22(16-8-10-26-11-9-16)30(24)19-5-2-17(25)3-6-19/h2-11,14-15H,12-13H2,1H3,(H,27,31)/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41179827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).