1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

C18H21N3O4S2 — CID 43015535

IUPAC1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(CC2CCS(=O)(=O)C2)o1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H21N3O4S2/c1-12(17(22)21-8-6-14-4-2-3-5-15(14)21)26-18-20-19-16(25-18)10-13-7-9-27(23,24)11-13/h2-5,12-13H,6-11H2,1H3
InChIKeyGDJBUFJSKHNPRE-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.12
Rot. Bonds5

About 1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one

1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 43015535) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID43015535
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(CC2CCS(=O)(=O)C2)o1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C18H21N3O4S2/c1-12(17(22)21-8-6-14-4-2-3-5-15(14)21)26-18-20-19-16(25-18)10-13-7-9-27(23,24)11-13/h2-5,12-13H,6-11H2,1H3
InChIKeyGDJBUFJSKHNPRE-UHFFFAOYSA-N
XLogP2.12
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one with MolForge

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Related Compounds

(2S)-N-cyclopropyl-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9379373
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethyl-N-phenylpropanamide
CID 43015538
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 42972144
(2S)-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 9379423
(2R)-1-(2,3-dihydroindol-1-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 7981761
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 43015556
(2S)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7661232
N-[(2R)-butan-2-yl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9379343
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 9379419
1-[2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 9379364
(2S)-2-(4-aminophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 51524524
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9379437

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one (CID 43015535) is 1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is CC(Sc1nnc(CC2CCS(=O)(=O)C2)o1)C(=O)N1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is GDJBUFJSKHNPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-12(17(22)21-8-6-14-4-2-3-5-15(14)21)26-18-20-19-16(25-18)10-13-7-9-27(23,24)11-13/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one?
1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 407.52 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 43015535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).