(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C18H15FN4O3S2 — CID 41093132

IUPAC(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15FN4O3S2/c1-10(16(24)20-11-6-7-14-15(8-11)26-9-25-14)27-18-23-22-17(28-18)21-13-5-3-2-4-12(13)19/h2-8,10H,9H2,1H3,(H,20,24)(H,21,22)/t10-/m1/s1
InChIKeyITFIERCXAAZVSZ-SNVBAGLBSA-N
MW418.48 g/mol
LogP4.27
Rot. Bonds6

About (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 41093132) has the molecular formula C18H15FN4O3S2 and a molecular weight of 418.48 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID41093132
Molecular FormulaC18H15FN4O3S2
Molecular Weight418.48 g/mol
Exact Mass418.06
IUPAC Name(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15FN4O3S2/c1-10(16(24)20-11-6-7-14-15(8-11)26-9-25-14)27-18-23-22-17(28-18)21-13-5-3-2-4-12(13)19/h2-8,10H,9H2,1H3,(H,20,24)(H,21,22)/t10-/m1/s1
InChIKeyITFIERCXAAZVSZ-SNVBAGLBSA-N
XLogP4.27
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2589223
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2474724
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 3260769
N-(1,3-benzodioxol-5-yl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4264328
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 42976942
(2S)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 2122094
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3259252
(3S)-3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
CID 2534354
(2R)-N-(2-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2617383
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 41014315
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 4553022
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2630271

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 41093132) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is ITFIERCXAAZVSZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15FN4O3S2/c1-10(16(24)20-11-6-7-14-15(8-11)26-9-25-14)27-18-23-22-17(28-18)21-13-5-3-2-4-12(13)19/h2-8,10H,9H2,1H3,(H,20,24)(H,21,22)/t10-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 418.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 41093132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).