2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C17H19N5O — CID 51137443

IUPAC2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@H]3CCN(Cc4ncc[nH]4)C3)o2)cc1
InChIInChI=1S/C17H19N5O/c1-12-2-4-13(5-3-12)16-20-21-17(23-16)14-6-9-22(10-14)11-15-18-7-8-19-15/h2-5,7-8,14H,6,9-11H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyFBYKAAODPCVBJZ-AWEZNQCLSA-N
MW309.37 g/mol
LogP2.76
Rot. Bonds4

About 2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 51137443) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID51137443
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@H]3CCN(Cc4ncc[nH]4)C3)o2)cc1
InChIInChI=1S/C17H19N5O/c1-12-2-4-13(5-3-12)16-20-21-17(23-16)14-6-9-22(10-14)11-15-18-7-8-19-15/h2-5,7-8,14H,6,9-11H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyFBYKAAODPCVBJZ-AWEZNQCLSA-N
XLogP2.76
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 51137443) is 2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc([C@H]3CCN(Cc4ncc[nH]4)C3)o2)cc1.
What is the InChIKey of 2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is FBYKAAODPCVBJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N5O/c1-12-2-4-13(5-3-12)16-20-21-17(23-16)14-6-9-22(10-14)11-15-18-7-8-19-15/h2-5,7-8,14H,6,9-11H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 309.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 51137443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).