2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole

C17H16ClN3OS — CID 47055868

IUPAC2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(CN3CCCC3c3ccsc3)o2)cc1
InChIInChI=1S/C17H16ClN3OS/c18-14-5-3-12(4-6-14)17-20-19-16(22-17)10-21-8-1-2-15(21)13-7-9-23-11-13/h3-7,9,11,15H,1-2,8,10H2
InChIKeyYHWCFVCZAGOMCN-UHFFFAOYSA-N
MW345.86 g/mol
LogP4.79
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 47055868) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID47055868
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(CN3CCCC3c3ccsc3)o2)cc1
InChIInChI=1S/C17H16ClN3OS/c18-14-5-3-12(4-6-14)17-20-19-16(22-17)10-21-8-1-2-15(21)13-7-9-23-11-13/h3-7,9,11,15H,1-2,8,10H2
InChIKeyYHWCFVCZAGOMCN-UHFFFAOYSA-N
XLogP4.79
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-5-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95609308
2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 110217557
3,4-dimethyl-5-[[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]-1,2,4-triazole
CID 94138790
[1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788159
[1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-yl]methanol
CID 60642415
2-phenyl-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 40503258
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 55625854
2-phenyl-5-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95978943
(2R)-1-benzyl-2-thiophen-3-ylpiperidine
CID 124500980
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]cyclopentanamine
CID 2513524
[1-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methanamine
CID 115312862
[1-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 62013763

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole (CID 47055868) is 2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole is Clc1ccc(-c2nnc(CN3CCCC3c3ccsc3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is YHWCFVCZAGOMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c18-14-5-3-12(4-6-14)17-20-19-16(22-17)10-21-8-1-2-15(21)13-7-9-23-11-13/h3-7,9,11,15H,1-2,8,10H2.
What are the key properties of 2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 345.86 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 47055868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).