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

C15H18ClN3OS — CID 91833402

IUPAC5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(CN2CCC(c3ccccc3Cl)C2)n1
InChIInChI=1S/C15H18ClN3OS/c1-21-10-14-17-15(20-18-14)9-19-7-6-11(8-19)12-4-2-3-5-13(12)16/h2-5,11H,6-10H2,1H3
InChIKeyCSDSQJHKIMGGMW-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.58
Rot. Bonds5

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

5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 91833402) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID91833402
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(CN2CCC(c3ccccc3Cl)C2)n1
InChIInChI=1S/C15H18ClN3OS/c1-21-10-14-17-15(20-18-14)9-19-7-6-11(8-19)12-4-2-3-5-13(12)16/h2-5,11H,6-10H2,1H3
InChIKeyCSDSQJHKIMGGMW-UHFFFAOYSA-N
XLogP3.58
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
CID 28737717
1-[(3S)-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-2-phenylethanone
CID 95728184
(2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane
CID 124757493
[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-pyridin-2-ylmethanol
CID 118771614
3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62691902
3-[(4-methylpiperazin-1-yl)methyl]-5-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 72939419
3-benzyl-5-[[3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 167801523
(3R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 63365319
1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
CID 56888771
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperidin-4-amine
CID 79874615
3-benzyl-5-[[(3R)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 164639430
5-[[(2S)-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 95715988

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole (CID 91833402) is 5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole is CSCc1noc(CN2CCC(c3ccccc3Cl)C2)n1.
What is the InChIKey of 5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is CSDSQJHKIMGGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-21-10-14-17-15(20-18-14)9-19-7-6-11(8-19)12-4-2-3-5-13(12)16/h2-5,11H,6-10H2,1H3.
What are the key properties of 5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 323.85 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 91833402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).