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

C19H18ClN3O2 — CID 99728157

IUPAC5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole
SMILESClc1ccccc1Cc1nc(-c2ccc(O[C@H]3CCNC3)cc2)no1
InChIInChI=1S/C19H18ClN3O2/c20-17-4-2-1-3-14(17)11-18-22-19(23-25-18)13-5-7-15(8-6-13)24-16-9-10-21-12-16/h1-8,16,21H,9-12H2/t16-/m0/s1
InChIKeyDXMJOQWJHWLLTH-INIZCTEOSA-N
MW355.83 g/mol
LogP3.72
Rot. Bonds5

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

5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole (PubChem CID 99728157) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole
PubChem CID99728157
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole
SMILESClc1ccccc1Cc1nc(-c2ccc(O[C@H]3CCNC3)cc2)no1
InChIInChI=1S/C19H18ClN3O2/c20-17-4-2-1-3-14(17)11-18-22-19(23-25-18)13-5-7-15(8-6-13)24-16-9-10-21-12-16/h1-8,16,21H,9-12H2/t16-/m0/s1
InChIKeyDXMJOQWJHWLLTH-INIZCTEOSA-N
XLogP3.72
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-propan-2-yl-3-(4-pyrrolidin-3-yloxyphenyl)-1,2,4-oxadiazole
CID 86820417
5-[(2-chlorophenyl)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120960648
3-(4-methylphenoxy)pyrrolidine
CID 18337173
3-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 71261689
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpyrrolidin-3-amine
CID 63301628
3-(2-chlorophenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 79608442
5-[[(3S)-pyrrolidin-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 167757820
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
3-[4-(phenoxymethyl)phenyl]-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 120839426
(3S)-3-(4-chloro-3-methylphenoxy)pyrrolidine
CID 86314613
5-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole;hydrochloride
CID 120757781
1-(2-chlorophenyl)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 26515684

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole (CID 99728157) is 5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole is Clc1ccccc1Cc1nc(-c2ccc(O[C@H]3CCNC3)cc2)no1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole?
The InChIKey is DXMJOQWJHWLLTH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c20-17-4-2-1-3-14(17)11-18-22-19(23-25-18)13-5-7-15(8-6-13)24-16-9-10-21-12-16/h1-8,16,21H,9-12H2/t16-/m0/s1.
What are the key properties of 5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole?
5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole has a molecular weight of 355.83 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99728157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).