[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone

C25H28FN3O4S — CID 163477759

IUPAC[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C25H28FN3O4S/c1-34(31,32)19-6-8-22(28-11-3-2-4-12-28)21(16-19)25(30)29-13-9-17(10-14-29)24-20-7-5-18(26)15-23(20)33-27-24/h5-8,15-17H,2-4,9-14H2,1H3
InChIKeyCBXNSKGURCAKBP-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.38
Rot. Bonds4

About [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone

[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone (PubChem CID 163477759) has the molecular formula C25H28FN3O4S and a molecular weight of 485.58 g/mol. Its IUPAC name is [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
PubChem CID163477759
Molecular FormulaC25H28FN3O4S
Molecular Weight485.58 g/mol
Exact Mass485.18
IUPAC Name[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C25H28FN3O4S/c1-34(31,32)19-6-8-22(28-11-3-2-4-12-28)21(16-19)25(30)29-13-9-17(10-14-29)24-20-7-5-18(26)15-23(20)33-27-24/h5-8,15-17H,2-4,9-14H2,1H3
InChIKeyCBXNSKGURCAKBP-UHFFFAOYSA-N
XLogP4.38
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone with MolForge

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Related Compounds

[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 66549068
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 127267392
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
CID 71708698
3-(1-chloropiperidin-4-yl)-6-fluoro-1,2-benzoxazole
CID 89080294
(Z)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enedioic acid
CID 67070819
3-fluoro-4-[4-(5-methylsulfonyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 59793707
4-(6-fluoro-1,2-benzoxazol-3-yl)-N-[6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidine-1-carbonyl]amino]hexyl]piperidine-1-carboxamide
CID 59651081
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(3,4,5-trimethoxy-7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)methanone
CID 19886394
(3R)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one
CID 92581702
[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 127042412

Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The IUPAC name of [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone (CID 163477759) is [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone is CS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCC(c3noc4cc(F)ccc34)CC2)c1.
What is the InChIKey of [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The InChIKey is CBXNSKGURCAKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4S/c1-34(31,32)19-6-8-22(28-11-3-2-4-12-28)21(16-19)25(30)29-13-9-17(10-14-29)24-20-7-5-18(26)15-23(20)33-27-24/h5-8,15-17H,2-4,9-14H2,1H3.
What are the key properties of [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone has a molecular weight of 485.58 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 163477759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).