[4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone

C22H23N3O3S — CID 52501138

IUPAC[4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(C[S@](=O)Cc2nc(Cc3ccccc3)no2)cc1)N1CCCC1
InChIInChI=1S/C22H23N3O3S/c26-22(25-12-4-5-13-25)19-10-8-18(9-11-19)15-29(27)16-21-23-20(24-28-21)14-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-16H2/t29-/m0/s1
InChIKeyIBCLKYQADZTJLZ-LJAQVGFWSA-N
MW409.51 g/mol
LogP3.35
Rot. Bonds7

About [4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 52501138) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID52501138
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(C[S@](=O)Cc2nc(Cc3ccccc3)no2)cc1)N1CCCC1
InChIInChI=1S/C22H23N3O3S/c26-22(25-12-4-5-13-25)19-10-8-18(9-11-19)15-29(27)16-21-23-20(24-28-21)14-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-16H2/t29-/m0/s1
InChIKeyIBCLKYQADZTJLZ-LJAQVGFWSA-N
XLogP3.35
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 121093018
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-fluorophenyl)methanone
CID 121092950
[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 78852573
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-phenoxyphenyl)methanone
CID 121093064
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]cyclobutanecarboxamide
CID 47437849
(3S,4R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410414
N-benzyl-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059407
(3S)-3-N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperidine-1,3-dicarboxamide
CID 97155010
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121092973
4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051572
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915107
[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-(4-propylphenyl)methanone
CID 134706867

Frequently Asked Questions

What is the IUPAC name of [4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 52501138) is [4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(C[S@](=O)Cc2nc(Cc3ccccc3)no2)cc1)N1CCCC1.
What is the InChIKey of [4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is IBCLKYQADZTJLZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-22(25-12-4-5-13-25)19-10-8-18(9-11-19)15-29(27)16-21-23-20(24-28-21)14-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-16H2/t29-/m0/s1.
What are the key properties of [4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 409.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 52501138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).