2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole

C19H25N3O — CID 51137387

IUPAC2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc([C@H]3CCN(C4CCCCC4)C3)o2)cc1
InChIInChI=1S/C19H25N3O/c1-3-7-15(8-4-1)13-18-20-21-19(23-18)16-11-12-22(14-16)17-9-5-2-6-10-17/h1,3-4,7-8,16-17H,2,5-6,9-14H2/t16-/m0/s1
InChIKeyBHUJNVNGMNCNMN-INIZCTEOSA-N
MW311.43 g/mol
LogP3.78
Rot. Bonds4

About 2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole

2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole (PubChem CID 51137387) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole
PubChem CID51137387
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESc1ccc(Cc2nnc([C@H]3CCN(C4CCCCC4)C3)o2)cc1
InChIInChI=1S/C19H25N3O/c1-3-7-15(8-4-1)13-18-20-21-19(23-18)16-11-12-22(14-16)17-9-5-2-6-10-17/h1,3-4,7-8,16-17H,2,5-6,9-14H2/t16-/m0/s1
InChIKeyBHUJNVNGMNCNMN-INIZCTEOSA-N
XLogP3.78
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole (CID 51137387) is 2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole is c1ccc(Cc2nnc([C@H]3CCN(C4CCCCC4)C3)o2)cc1.
What is the InChIKey of 2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is BHUJNVNGMNCNMN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O/c1-3-7-15(8-4-1)13-18-20-21-19(23-18)16-11-12-22(14-16)17-9-5-2-6-10-17/h1,3-4,7-8,16-17H,2,5-6,9-14H2/t16-/m0/s1.
What are the key properties of 2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole?
2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 311.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(3S)-1-cyclohexylpyrrolidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 51137387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).