2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

C21H20FN3O2S — CID 133457507

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESFc1ccc(Cc2nnc(N3CCCC3c3cccc4c3OCCO4)s2)cc1
InChIInChI=1S/C21H20FN3O2S/c22-15-8-6-14(7-9-15)13-19-23-24-21(28-19)25-10-2-4-17(25)16-3-1-5-18-20(16)27-12-11-26-18/h1,3,5-9,17H,2,4,10-13H2
InChIKeyQNSYCGCTQOGWLC-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.38
Rot. Bonds4

About 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole

2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (PubChem CID 133457507) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
PubChem CID133457507
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
SMILESFc1ccc(Cc2nnc(N3CCCC3c3cccc4c3OCCO4)s2)cc1
InChIInChI=1S/C21H20FN3O2S/c22-15-8-6-14(7-9-15)13-19-23-24-21(28-19)25-10-2-4-17(25)16-3-1-5-18-20(16)27-12-11-26-18/h1,3,5-9,17H,2,4,10-13H2
InChIKeyQNSYCGCTQOGWLC-UHFFFAOYSA-N
XLogP4.38
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenyl)methyl]-5-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1,3,4-thiadiazole
CID 133456578
2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 124730454
2-[(4-fluorophenyl)methyl]-5-(4-methylazepan-1-yl)-1,3,4-thiadiazole
CID 133456989
6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122053568
2-[3-(azepan-1-yl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole
CID 133457868
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 125130980
2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 97009430
2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-nitropyridine
CID 133286851
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[(E)-3-phenylprop-2-enyl]pyrrolidine
CID 166187206
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-1-methyl-4-nitroimidazole
CID 95175570
5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 129466809
2-benzyl-5-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-1,3,4-thiadiazole
CID 133452104

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole (CID 133457507) is 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is Fc1ccc(Cc2nnc(N3CCCC3c3cccc4c3OCCO4)s2)cc1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
The InChIKey is QNSYCGCTQOGWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-15-8-6-14(7-9-15)13-19-23-24-21(28-19)25-10-2-4-17(25)16-3-1-5-18-20(16)27-12-11-26-18/h1,3,5-9,17H,2,4,10-13H2.
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole?
2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole has a molecular weight of 397.48 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 133457507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).