(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

C20H19FN4OS2 — CID 8674236

IUPAC(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESC[C@@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C20H19FN4OS2/c1-12-10-14-6-3-4-9-17(14)25(12)18(26)13(2)27-20-24-23-19(28-20)22-16-8-5-7-15(21)11-16/h3-9,11-13H,10H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyPUZJERGEFYBFGD-QWHCGFSZSA-N
MW414.53 g/mol
LogP4.88
Rot. Bonds5

About (2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one

(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (PubChem CID 8674236) has the molecular formula C20H19FN4OS2 and a molecular weight of 414.53 g/mol. Its IUPAC name is (2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
PubChem CID8674236
Molecular FormulaC20H19FN4OS2
Molecular Weight414.53 g/mol
Exact Mass414.10
IUPAC Name(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
SMILESC[C@@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C20H19FN4OS2/c1-12-10-14-6-3-4-9-17(14)25(12)18(26)13(2)27-20-24-23-19(28-20)22-16-8-5-7-15(21)11-16/h3-9,11-13H,10H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyPUZJERGEFYBFGD-QWHCGFSZSA-N
XLogP4.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8836076
1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 51190865
(2S)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 8674371
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 2097604
(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 2097603
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 7257928
(2S)-1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 2675955
(2S)-N-(2,6-dimethylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972491
(2R)-N-(2-chlorophenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972242
(2R)-N-(3-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8674132
(2S)-N-(tert-butylcarbamoyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972615
(2R)-N-(2-acetylphenyl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8972523

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one (CID 8674236) is (2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is C[C@@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of (2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
The InChIKey is PUZJERGEFYBFGD-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H19FN4OS2/c1-12-10-14-6-3-4-9-17(14)25(12)18(26)13(2)27-20-24-23-19(28-20)22-16-8-5-7-15(21)11-16/h3-9,11-13H,10H2,1-2H3,(H,22,23)/t12-,13+/m0/s1.
What are the key properties of (2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one?
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one has a molecular weight of 414.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one is sourced from PubChem (CID 8674236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).