[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone

C17H18N6O2 — CID 129417122

IUPAC[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
SMILESCc1noc([C@@H]2CN(C(=O)c3cn(C)nn3)C[C@@H]2c2ccccc2)n1
InChIInChI=1S/C17H18N6O2/c1-11-18-16(25-20-11)14-9-23(17(24)15-10-22(2)21-19-15)8-13(14)12-6-4-3-5-7-12/h3-7,10,13-14H,8-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyLFTSWJJHMFMVSN-ZIAGYGMSSA-N
MW338.37 g/mol
LogP1.53
Rot. Bonds3

About [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone

[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone (PubChem CID 129417122) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
PubChem CID129417122
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
SMILESCc1noc([C@@H]2CN(C(=O)c3cn(C)nn3)C[C@@H]2c2ccccc2)n1
InChIInChI=1S/C17H18N6O2/c1-11-18-16(25-20-11)14-9-23(17(24)15-10-22(2)21-19-15)8-13(14)12-6-4-3-5-7-12/h3-7,10,13-14H,8-9H2,1-2H3/t13-,14-/m1/s1
InChIKeyLFTSWJJHMFMVSN-ZIAGYGMSSA-N
XLogP1.53
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 129417214
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 129418052
[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 129418054
[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 129417393
[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 129416756
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 124854834
[(3R,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 124856033
(3-methoxy-1-methylpyrazol-4-yl)-[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 129417679
methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
CID 100756690
(4-methoxyphenyl)-[(3S,4R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 87051849
(4-methoxyphenyl)-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 156601842
1,3-benzothiazol-2-yl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 91818932

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone?
The IUPAC name of [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone (CID 129417122) is [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone is Cc1noc([C@@H]2CN(C(=O)c3cn(C)nn3)C[C@@H]2c2ccccc2)n1.
What is the InChIKey of [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone?
The InChIKey is LFTSWJJHMFMVSN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-11-18-16(25-20-11)14-9-23(17(24)15-10-22(2)21-19-15)8-13(14)12-6-4-3-5-7-12/h3-7,10,13-14H,8-9H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone?
[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone has a molecular weight of 338.37 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone is sourced from PubChem (CID 129417122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).