2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol

C21H22FN3OS — CID 133451418

IUPAC2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol
SMILESOC(CC1CCCN1c1nnc(Cc2ccccc2)s1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3OS/c22-17-10-8-16(9-11-17)19(26)14-18-7-4-12-25(18)21-24-23-20(27-21)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19,26H,4,7,12-14H2
InChIKeyICYLLEWOAVZERP-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.36
Rot. Bonds6

About 2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol

2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol (PubChem CID 133451418) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol
PubChem CID133451418
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol
SMILESOC(CC1CCCN1c1nnc(Cc2ccccc2)s1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3OS/c22-17-10-8-16(9-11-17)19(26)14-18-7-4-12-25(18)21-24-23-20(27-21)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19,26H,4,7,12-14H2
InChIKeyICYLLEWOAVZERP-UHFFFAOYSA-N
XLogP4.36
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol (CID 133451418) is 2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol is OC(CC1CCCN1c1nnc(Cc2ccccc2)s1)c1ccc(F)cc1.
What is the InChIKey of 2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol?
The InChIKey is ICYLLEWOAVZERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c22-17-10-8-16(9-11-17)19(26)14-18-7-4-12-25(18)21-24-23-20(27-21)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19,26H,4,7,12-14H2.
What are the key properties of 2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol?
2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol has a molecular weight of 383.49 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-benzyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-yl]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 133451418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).