(4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

C20H22N4O4S — CID 19617120

IUPAC(4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cc(C)nc3onc(-c4ccccc4)c23)CC1
InChIInChI=1S/C20H22N4O4S/c1-3-29(26,27)24-11-9-23(10-12-24)20(25)16-13-14(2)21-19-17(16)18(22-28-19)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3
InChIKeyXMBSXKOMKCYDOX-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.31
Rot. Bonds4

About (4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone

(4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (PubChem CID 19617120) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is (4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name(4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
PubChem CID19617120
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name(4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cc(C)nc3onc(-c4ccccc4)c23)CC1
InChIInChI=1S/C20H22N4O4S/c1-3-29(26,27)24-11-9-23(10-12-24)20(25)16-13-14(2)21-19-17(16)18(22-28-19)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3
InChIKeyXMBSXKOMKCYDOX-UHFFFAOYSA-N
XLogP2.31
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone (CID 19617120) is (4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for (4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The canonical SMILES for (4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is CCS(=O)(=O)N1CCN(C(=O)c2cc(C)nc3onc(-c4ccccc4)c23)CC1.
What is the InChIKey of (4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
The InChIKey is XMBSXKOMKCYDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-3-29(26,27)24-11-9-23(10-12-24)20(25)16-13-14(2)21-19-17(16)18(22-28-19)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3.
What are the key properties of (4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone?
(4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone has a molecular weight of 414.49 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonylpiperazin-1-yl)-(6-methyl-3-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 19617120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).