2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole

C23H20F2N4O3S — CID 71263440

IUPAC2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2nc3cc(C4CCN(c5ncc(F)cn5)CC4)ccc3o2)c(F)c1
InChIInChI=1S/C23H20F2N4O3S/c1-33(30,31)17-3-4-18(19(25)11-17)22-28-20-10-15(2-5-21(20)32-22)14-6-8-29(9-7-14)23-26-12-16(24)13-27-23/h2-5,10-14H,6-9H2,1H3
InChIKeyZSCUKJPKZCFLJR-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.35
Rot. Bonds4

About 2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole

2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole (PubChem CID 71263440) has the molecular formula C23H20F2N4O3S and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole
PubChem CID71263440
Molecular FormulaC23H20F2N4O3S
Molecular Weight470.50 g/mol
Exact Mass470.12
IUPAC Name2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2nc3cc(C4CCN(c5ncc(F)cn5)CC4)ccc3o2)c(F)c1
InChIInChI=1S/C23H20F2N4O3S/c1-33(30,31)17-3-4-18(19(25)11-17)22-28-20-10-15(2-5-21(20)32-22)14-6-8-29(9-7-14)23-26-12-16(24)13-27-23/h2-5,10-14H,6-9H2,1H3
InChIKeyZSCUKJPKZCFLJR-UHFFFAOYSA-N
XLogP4.35
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(4-(trifluoromethyl)pyrimidin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25108841
2-[1-(5-Ethyl-pyrimidin-2-yl)-piperidin-4-yl]-5-(2-fluoro-4-methanesulfonyl-phenyl)-furo[2,3-c]pyridine
CID 71736720
1-(1,3-Benzoxazol-5-ylmethyl)-3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]pyridin-2-one
CID 138620807
US11261183, Example 55
CID 142414048
2-[4-[(2-Ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzoxazole
CID 166471777
4-(5-cyano-7-propyl-1,3-benzoxazol-2-yl)-N-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methyl]benzamide
CID 25172281
4-(7-sec-Butyl-5-cyano-1,3-benzoxazol-2-yl)-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}methyl)benzamide
CID 25172488
7-Isopropyl-2-[4-({8-[4-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]dec-2-yl}carbonyl)phenyl]-1,3-benzoxazole-5-carbonitrile
CID 25172674
3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-N-([1,3]oxazolo[5,4-c]pyridin-2-yl)propanamide
CID 57377422
2-[4-[7-(2-Fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]-1,3-benzoxazole
CID 57415610
5-Isocyano-7-propan-2-yl-2-[4-[2-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]ethylsulfanyl]phenyl]-1,3-benzoxazole
CID 57917099
7-Propan-2-yl-2-[4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methoxymethyl]phenyl]-1,3-benzoxazole-5-carbonitrile
CID 57917100

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole (CID 71263440) is 2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole is CS(=O)(=O)c1ccc(-c2nc3cc(C4CCN(c5ncc(F)cn5)CC4)ccc3o2)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole?
The InChIKey is ZSCUKJPKZCFLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O3S/c1-33(30,31)17-3-4-18(19(25)11-17)22-28-20-10-15(2-5-21(20)32-22)14-6-8-29(9-7-14)23-26-12-16(24)13-27-23/h2-5,10-14H,6-9H2,1H3.
What are the key properties of 2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole?
2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole has a molecular weight of 470.50 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylsulfonylphenyl)-5-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 71263440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).