(4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone

C21H21N3O4S — CID 119105556

IUPAC(4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccnc2)on1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H21N3O4S/c25-21(19-13-20(28-23-19)17-7-4-10-22-14-17)24-11-8-18(9-12-24)29(26,27)15-16-5-2-1-3-6-16/h1-7,10,13-14,18H,8-9,11-12,15H2
InChIKeyAVHJEJCIBANGEO-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.96
Rot. Bonds5

About (4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone

(4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone (PubChem CID 119105556) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
PubChem CID119105556
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccnc2)on1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C21H21N3O4S/c25-21(19-13-20(28-23-19)17-7-4-10-22-14-17)24-11-8-18(9-12-24)29(26,27)15-16-5-2-1-3-6-16/h1-7,10,13-14,18H,8-9,11-12,15H2
InChIKeyAVHJEJCIBANGEO-UHFFFAOYSA-N
XLogP2.96
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

(4-phenylmethoxypiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 47044991
phenyl-[4-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
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(5-pyridin-3-yl-1,2-oxazol-3-yl)-thiomorpholin-4-ylmethanone
CID 87019769
(5-phenyl-1,2-oxazol-3-yl)-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methanone
CID 70742097
(7-phenyl-1,4-thiazepan-4-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 90629503
(4-methylpiperazin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 17253092
N-phenyl-1-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)azetidine-3-sulfonamide
CID 75476237
[3-(fluoromethyl)pyrrolidin-1-yl]-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 163351427
(4-benzhydrylpiperazin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 50760121
(4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 112844842
(4-benzylsulfonylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 121022772
(5-pyridin-3-yl-1,2-oxazol-3-yl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of (4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone (CID 119105556) is (4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone is O=C(c1cc(-c2cccnc2)on1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is AVHJEJCIBANGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-21(19-13-20(28-23-19)17-7-4-10-22-14-17)24-11-8-18(9-12-24)29(26,27)15-16-5-2-1-3-6-16/h1-7,10,13-14,18H,8-9,11-12,15H2.
What are the key properties of (4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone?
(4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 411.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 119105556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).