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

C22H24ClN3O4 — CID 28737717

IUPAC5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CN3CC[C@@H](c4ccccc4Cl)C3)n2)c(OC)c1OC
InChIInChI=1S/C22H24ClN3O4/c1-27-18-9-8-16(20(28-2)21(18)29-3)22-24-19(30-25-22)13-26-11-10-14(12-26)15-6-4-5-7-17(15)23/h4-9,14H,10-13H2,1-3H3/t14-/m1/s1
InChIKeyPMNDZBYTRCDXPO-CQSZACIVSA-N
MW429.90 g/mol
LogP4.41
Rot. Bonds7

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

5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 28737717) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID28737717
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CN3CC[C@@H](c4ccccc4Cl)C3)n2)c(OC)c1OC
InChIInChI=1S/C22H24ClN3O4/c1-27-18-9-8-16(20(28-2)21(18)29-3)22-24-19(30-25-22)13-26-11-10-14(12-26)15-6-4-5-7-17(15)23/h4-9,14H,10-13H2,1-3H3/t14-/m1/s1
InChIKeyPMNDZBYTRCDXPO-CQSZACIVSA-N
XLogP4.41
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
CID 45203283
3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 127244661
5-[[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 91833402
5-[(2-pyridin-2-ylpiperidin-1-yl)methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
CID 45219769
N-[2-[1-[[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethyl]acetamide
CID 42214799
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 38138271
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62371397
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine
CID 62061668
5-(benzimidazol-1-ylmethyl)-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
CID 56871077
3-(2-chlorophenyl)-5-[(4-propan-2-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 137458185
1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 43933707
3-(2-chlorophenyl)-5-[[4-(1H-pyrazol-4-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 86773367

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole (CID 28737717) is 5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(CN3CC[C@@H](c4ccccc4Cl)C3)n2)c(OC)c1OC.
What is the InChIKey of 5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is PMNDZBYTRCDXPO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-27-18-9-8-16(20(28-2)21(18)29-3)22-24-19(30-25-22)13-26-11-10-14(12-26)15-6-4-5-7-17(15)23/h4-9,14H,10-13H2,1-3H3/t14-/m1/s1.
What are the key properties of 5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole?
5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 429.90 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 28737717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).