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

C15H19N3O3S — CID 75615184

IUPAC2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESCc1nnc(C2CCN(Cc3ccc(S(C)(=O)=O)cc3)C2)o1
InChIInChI=1S/C15H19N3O3S/c1-11-16-17-15(21-11)13-7-8-18(10-13)9-12-3-5-14(6-4-12)22(2,19)20/h3-6,13H,7-10H2,1-2H3
InChIKeyFQHACPKWADLUAC-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.77
Rot. Bonds4

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

2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole (PubChem CID 75615184) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
PubChem CID75615184
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESCc1nnc(C2CCN(Cc3ccc(S(C)(=O)=O)cc3)C2)o1
InChIInChI=1S/C15H19N3O3S/c1-11-16-17-15(21-11)13-7-8-18(10-13)9-12-3-5-14(6-4-12)22(2,19)20/h3-6,13H,7-10H2,1-2H3
InChIKeyFQHACPKWADLUAC-UHFFFAOYSA-N
XLogP1.77
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole (CID 75615184) is 2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole is Cc1nnc(C2CCN(Cc3ccc(S(C)(=O)=O)cc3)C2)o1.
What is the InChIKey of 2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is FQHACPKWADLUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-11-16-17-15(21-11)13-7-8-18(10-13)9-12-3-5-14(6-4-12)22(2,19)20/h3-6,13H,7-10H2,1-2H3.
What are the key properties of 2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 321.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 75615184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).