5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole

C14H15F2N3S — CID 133480716

IUPAC5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCC(c3c(F)cccc3F)C2)n1
InChIInChI=1S/C14H15F2N3S/c1-2-12-17-14(20-18-12)19-7-6-9(8-19)13-10(15)4-3-5-11(13)16/h3-5,9H,2,6-8H2,1H3
InChIKeyHBUVABMZRSAZAH-UHFFFAOYSA-N
MW295.36 g/mol
LogP3.37
Rot. Bonds3

About 5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole

5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole (PubChem CID 133480716) has the molecular formula C14H15F2N3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole
PubChem CID133480716
Molecular FormulaC14H15F2N3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole
SMILESCCc1nsc(N2CCC(c3c(F)cccc3F)C2)n1
InChIInChI=1S/C14H15F2N3S/c1-2-12-17-14(20-18-12)19-7-6-9(8-19)13-10(15)4-3-5-11(13)16/h3-5,9H,2,6-8H2,1H3
InChIKeyHBUVABMZRSAZAH-UHFFFAOYSA-N
XLogP3.37
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole?
The IUPAC name of 5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole (CID 133480716) is 5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole is CCc1nsc(N2CCC(c3c(F)cccc3F)C2)n1.
What is the InChIKey of 5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole?
The InChIKey is HBUVABMZRSAZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3S/c1-2-12-17-14(20-18-12)19-7-6-9(8-19)13-10(15)4-3-5-11(13)16/h3-5,9H,2,6-8H2,1H3.
What are the key properties of 5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole?
5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole has a molecular weight of 295.36 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,6-difluorophenyl)pyrrolidin-1-yl]-3-ethyl-1,2,4-thiadiazole is sourced from PubChem (CID 133480716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).