2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

C20H17FN4OS — CID 4788904

IUPAC2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(CN3CCCC3c3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C20H17FN4OS/c21-14-9-7-13(8-10-14)19-24-23-18(26-19)12-25-11-3-5-16(25)20-22-15-4-1-2-6-17(15)27-20/h1-2,4,6-10,16H,3,5,11-12H2
InChIKeyQHSRQQPZKOAHGR-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.82
Rot. Bonds4

About 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 4788904) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID4788904
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(CN3CCCC3c3nc4ccccc4s3)o2)cc1
InChIInChI=1S/C20H17FN4OS/c21-14-9-7-13(8-10-14)19-24-23-18(26-19)12-25-11-3-5-16(25)20-22-15-4-1-2-6-17(15)27-20/h1-2,4,6-10,16H,3,5,11-12H2
InChIKeyQHSRQQPZKOAHGR-UHFFFAOYSA-N
XLogP4.82
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 4788904) is 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is Fc1ccc(-c2nnc(CN3CCCC3c3nc4ccccc4s3)o2)cc1.
What is the InChIKey of 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is QHSRQQPZKOAHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c21-14-9-7-13(8-10-14)19-24-23-18(26-19)12-25-11-3-5-16(25)20-22-15-4-1-2-6-17(15)27-20/h1-2,4,6-10,16H,3,5,11-12H2.
What are the key properties of 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 380.45 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 4788904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).