2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole

C18H17ClN4O — CID 51137247

IUPAC2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc([C@H]3CCN(Cc4cccnc4)C3)o2)cc1
InChIInChI=1S/C18H17ClN4O/c19-16-5-3-14(4-6-16)17-21-22-18(24-17)15-7-9-23(12-15)11-13-2-1-8-20-10-13/h1-6,8,10,15H,7,9,11-12H2/t15-/m0/s1
InChIKeyDDCGGVQRCXENJK-HNNXBMFYSA-N
MW340.81 g/mol
LogP3.77
Rot. Bonds4

About 2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole (PubChem CID 51137247) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
PubChem CID51137247
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc([C@H]3CCN(Cc4cccnc4)C3)o2)cc1
InChIInChI=1S/C18H17ClN4O/c19-16-5-3-14(4-6-16)17-21-22-18(24-17)15-7-9-23(12-15)11-13-2-1-8-20-10-13/h1-6,8,10,15H,7,9,11-12H2/t15-/m0/s1
InChIKeyDDCGGVQRCXENJK-HNNXBMFYSA-N
XLogP3.77
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 75615410
2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 51137330
2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
CID 121116702
2-(4-chlorophenyl)-5-[(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137234
N,N-dimethyl-4-[[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]aniline
CID 75615327
2-[(3S)-1-benzylpiperidin-3-yl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 95849713
4-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 75615193
pyridin-3-yl 4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxylate
CID 58270792
2-phenyl-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615219
2-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 110243034
3-(4-methylphenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95830116
2-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 75615332

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole (CID 51137247) is 2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole is Clc1ccc(-c2nnc([C@H]3CCN(Cc4cccnc4)C3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is DDCGGVQRCXENJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c19-16-5-3-14(4-6-16)17-21-22-18(24-17)15-7-9-23(12-15)11-13-2-1-8-20-10-13/h1-6,8,10,15H,7,9,11-12H2/t15-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 340.81 g/mol, XLogP of 3.77, 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-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 51137247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).