[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone

C21H22N4O2S — CID 120748606

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone
SMILESCc1noc(CSc2ccc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)cc2)n1
InChIInChI=1S/C21H22N4O2S/c1-14-23-20(27-24-14)13-28-17-9-7-16(8-10-17)21(26)25-11-18(19(22)12-25)15-5-3-2-4-6-15/h2-10,18-19H,11-13,22H2,1H3/t18-,19+/m0/s1
InChIKeyUFRURYDJRYPJPK-RBUKOAKNSA-N
MW394.50 g/mol
LogP3.24
Rot. Bonds5

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone (PubChem CID 120748606) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone
PubChem CID120748606
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone
SMILESCc1noc(CSc2ccc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)cc2)n1
InChIInChI=1S/C21H22N4O2S/c1-14-23-20(27-24-14)13-28-17-9-7-16(8-10-17)21(26)25-11-18(19(22)12-25)15-5-3-2-4-6-15/h2-10,18-19H,11-13,22H2,1H3/t18-,19+/m0/s1
InChIKeyUFRURYDJRYPJPK-RBUKOAKNSA-N
XLogP3.24
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 120747963
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 120748120
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
N-(2-chlorophenyl)-2-[4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]piperazin-1-yl]acetamide
CID 43052546
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-propylphenyl)methanone
CID 120746415
[(3R,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 129416756
(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
methyl 4-[(3S,4S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-phenylpyrrolidine-1-carbonyl]benzoate
CID 100756690
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-prop-2-enoxyphenyl)methanone
CID 120746295
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)methanone;hydrochloride
CID 120747146
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methanone;dihydrochloride
CID 120746078

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone (CID 120748606) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone is Cc1noc(CSc2ccc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)cc2)n1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone?
The InChIKey is UFRURYDJRYPJPK-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-23-20(27-24-14)13-28-17-9-7-16(8-10-17)21(26)25-11-18(19(22)12-25)15-5-3-2-4-6-15/h2-10,18-19H,11-13,22H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone has a molecular weight of 394.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanone is sourced from PubChem (CID 120748606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).