4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol

C21H23N3O2 — CID 97226661

IUPAC4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol
SMILESCc1ccccc1Cc1nnc(CN2CCC[C@H]2c2ccc(O)cc2)o1
InChIInChI=1S/C21H23N3O2/c1-15-5-2-3-6-17(15)13-20-22-23-21(26-20)14-24-12-4-7-19(24)16-8-10-18(25)11-9-16/h2-3,5-6,8-11,19,25H,4,7,12-14H2,1H3/t19-/m0/s1
InChIKeySSXCETGLYPEIHZ-IBGZPJMESA-N
MW349.43 g/mol
LogP4.01
Rot. Bonds5

About 4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol

4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol (PubChem CID 97226661) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol.

Molecular Properties

Compound Name4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol
PubChem CID97226661
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol
SMILESCc1ccccc1Cc1nnc(CN2CCC[C@H]2c2ccc(O)cc2)o1
InChIInChI=1S/C21H23N3O2/c1-15-5-2-3-6-17(15)13-20-22-23-21(26-20)14-24-12-4-7-19(24)16-8-10-18(25)11-9-16/h2-3,5-6,8-11,19,25H,4,7,12-14H2,1H3/t19-/m0/s1
InChIKeySSXCETGLYPEIHZ-IBGZPJMESA-N
XLogP4.01
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methylphenyl)methyl]-2-pyridin-4-ylazepane
CID 112826237
2-[(2-methylphenyl)methyl]-5-[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]pyridine
CID 124960780
2-[[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 94424083
2-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 94447514
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
CID 95721054
2-[[2-(4-bromophenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
CID 55829416
N-(2-ethylphenyl)-2-[(2S)-2-(4-hydroxyphenyl)pyrrolidin-1-yl]acetamide
CID 94178915
2-[(2-methylphenyl)methyl]-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 71906424
2-benzyl-5-[[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 86879145
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 55625854
2-[[2-(1-ethylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 71974479
2-[[2-(3-fluorophenyl)piperidin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 56914593

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol?
The IUPAC name of 4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol (CID 97226661) is 4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol.
What is the SMILES notation for 4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol?
The canonical SMILES for 4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol is Cc1ccccc1Cc1nnc(CN2CCC[C@H]2c2ccc(O)cc2)o1.
What is the InChIKey of 4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol?
The InChIKey is SSXCETGLYPEIHZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O2/c1-15-5-2-3-6-17(15)13-20-22-23-21(26-20)14-24-12-4-7-19(24)16-8-10-18(25)11-9-16/h2-3,5-6,8-11,19,25H,4,7,12-14H2,1H3/t19-/m0/s1.
What are the key properties of 4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol?
4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol has a molecular weight of 349.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[[5-[(2-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]phenol is sourced from PubChem (CID 97226661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).