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

C20H20N4O4S — CID 112844842

IUPAC(4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)on1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H20N4O4S/c25-20(18-14-19(28-22-18)17-6-8-21-9-7-17)23-10-12-24(13-11-23)29(26,27)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2
InChIKeyHRYUJUGWCWTLQU-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.02
Rot. Bonds5

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

(4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone (PubChem CID 112844842) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is (4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
PubChem CID112844842
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name(4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2ccncc2)on1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H20N4O4S/c25-20(18-14-19(28-22-18)17-6-8-21-9-7-17)23-10-12-24(13-11-23)29(26,27)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2
InChIKeyHRYUJUGWCWTLQU-UHFFFAOYSA-N
XLogP2.02
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of (4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone (CID 112844842) is (4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for (4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for (4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone is O=C(c1cc(-c2ccncc2)on1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is HRYUJUGWCWTLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c25-20(18-14-19(28-22-18)17-6-8-21-9-7-17)23-10-12-24(13-11-23)29(26,27)15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2.
What are the key properties of (4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone?
(4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 412.47 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 112844842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).