2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

C20H21N3O4S — CID 51137796

IUPAC2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc([C@H]3CCN(S(=O)(=O)Cc4ccccc4)C3)o2)cc1
InChIInChI=1S/C20H21N3O4S/c1-26-18-9-7-16(8-10-18)19-21-22-20(27-19)17-11-12-23(13-17)28(24,25)14-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKeyJNZXBMKOLVTHII-KRWDZBQOSA-N
MW399.47 g/mol
LogP3.06
Rot. Bonds6

About 2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole

2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 51137796) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID51137796
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc([C@H]3CCN(S(=O)(=O)Cc4ccccc4)C3)o2)cc1
InChIInChI=1S/C20H21N3O4S/c1-26-18-9-7-16(8-10-18)19-21-22-20(27-19)17-11-12-23(13-17)28(24,25)14-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKeyJNZXBMKOLVTHII-KRWDZBQOSA-N
XLogP3.06
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137795
2-(4-methoxyphenyl)-5-(1-propan-2-ylsulfonylpiperidin-4-yl)-1,3,4-oxadiazole
CID 126456821
2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 121069594
4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
CID 51137783
2-(4-methoxyphenyl)-5-[1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
CID 75615482
1-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 99963379
1-[(3S)-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]ethanone
CID 99963903
(4-fluorophenyl)-[3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 75615785
2-(6-benzylsulfonyl-6-azaspiro[2.5]octan-2-yl)-5-phenyl-1,3,4-oxadiazole
CID 56803987
4-[(4-methoxyphenyl)methylsulfonyl]-2-phenylmorpholine
CID 16895307
cyclopropyl-[(3S)-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 99964099
2-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 132944448

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole (CID 51137796) is 2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc([C@H]3CCN(S(=O)(=O)Cc4ccccc4)C3)o2)cc1.
What is the InChIKey of 2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is JNZXBMKOLVTHII-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-26-18-9-7-16(8-10-18)19-21-22-20(27-19)17-11-12-23(13-17)28(24,25)14-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole?
2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 399.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 51137796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).