2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C23H26N4O5S — CID 5309327

IUPAC2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1
InChIInChI=1S/C23H26N4O5S/c1-17-20(25-23(32-17)18-6-5-7-19(14-18)31-2)15-33(29,30)16-22(28)27-12-10-26(11-13-27)21-8-3-4-9-24-21/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyNKZUGXFJKMDOEC-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.32
Rot. Bonds7

About 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 5309327) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID5309327
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1
InChIInChI=1S/C23H26N4O5S/c1-17-20(25-23(32-17)18-6-5-7-19(14-18)31-2)15-33(29,30)16-22(28)27-12-10-26(11-13-27)21-8-3-4-9-24-21/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyNKZUGXFJKMDOEC-UHFFFAOYSA-N
XLogP2.32
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 5309327) is 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(c4ccccn4)CC3)c(C)o2)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is NKZUGXFJKMDOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-17-20(25-23(32-17)18-6-5-7-19(14-18)31-2)15-33(29,30)16-22(28)27-12-10-26(11-13-27)21-8-3-4-9-24-21/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 470.55 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 5309327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).