6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole

C26H32FN3O3S — CID 159950836

IUPAC6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole
SMILESO=S(=O)(CC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1cccnc1
InChIInChI=1S/C26H32FN3O3S/c27-22-7-8-24-25(16-22)33-29-26(24)21-10-14-30(15-11-21)13-9-19-3-5-20(6-4-19)18-34(31,32)23-2-1-12-28-17-23/h1-2,7-8,12,16-17,19-21H,3-6,9-11,13-15,18H2
InChIKeyOCBZTIJLFGXRLY-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.21
Rot. Bonds7

About 6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 159950836) has the molecular formula C26H32FN3O3S and a molecular weight of 485.63 g/mol. Its IUPAC name is 6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID159950836
Molecular FormulaC26H32FN3O3S
Molecular Weight485.63 g/mol
Exact Mass485.21
IUPAC Name6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole
SMILESO=S(=O)(CC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1cccnc1
InChIInChI=1S/C26H32FN3O3S/c27-22-7-8-24-25(16-22)33-29-26(24)21-10-14-30(15-11-21)13-9-19-3-5-20(6-4-19)18-34(31,32)23-2-1-12-28-17-23/h1-2,7-8,12,16-17,19-21H,3-6,9-11,13-15,18H2
InChIKeyOCBZTIJLFGXRLY-UHFFFAOYSA-N
XLogP5.21
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole (CID 159950836) is 6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole is O=S(=O)(CC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1cccnc1.
What is the InChIKey of 6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is OCBZTIJLFGXRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3S/c27-22-7-8-24-25(16-22)33-29-26(24)21-10-14-30(15-11-21)13-9-19-3-5-20(6-4-19)18-34(31,32)23-2-1-12-28-17-23/h1-2,7-8,12,16-17,19-21H,3-6,9-11,13-15,18H2.
What are the key properties of 6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 485.63 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[2-[4-(pyridin-3-ylsulfonylmethyl)cyclohexyl]ethyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 159950836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).