cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol

C30H38FN3O2S — CID 143736547

IUPACcyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
SMILESCCC1CCN(Cc2nc(C(O)(c3ccccc3)C3CCCCC3)no2)C[C@H]1CSc1cccc(F)c1
InChIInChI=1S/C30H38FN3O2S/c1-2-22-16-17-34(19-23(22)21-37-27-15-9-14-26(31)18-27)20-28-32-29(33-36-28)30(35,24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3,5-6,9-11,14-15,18,22-23,25,35H,2,4,7-8,12-13,16-17,19-21H2,1H3/t22?,23-,30?/m0/s1
InChIKeyXNWMHTDFNOZHTE-VLXMWBNISA-N
MW523.72 g/mol
LogP6.67
Rot. Bonds9

About cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol

cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol (PubChem CID 143736547) has the molecular formula C30H38FN3O2S and a molecular weight of 523.72 g/mol. Its IUPAC name is cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol.

Molecular Properties

Compound Namecyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
PubChem CID143736547
Molecular FormulaC30H38FN3O2S
Molecular Weight523.72 g/mol
Exact Mass523.27
IUPAC Namecyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
SMILESCCC1CCN(Cc2nc(C(O)(c3ccccc3)C3CCCCC3)no2)C[C@H]1CSc1cccc(F)c1
InChIInChI=1S/C30H38FN3O2S/c1-2-22-16-17-34(19-23(22)21-37-27-15-9-14-26(31)18-27)20-28-32-29(33-36-28)30(35,24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3,5-6,9-11,14-15,18,22-23,25,35H,2,4,7-8,12-13,16-17,19-21H2,1H3/t22?,23-,30?/m0/s1
InChIKeyXNWMHTDFNOZHTE-VLXMWBNISA-N
XLogP6.67
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?
The IUPAC name of cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol (CID 143736547) is cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol.
What is the SMILES notation for cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?
The canonical SMILES for cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol is CCC1CCN(Cc2nc(C(O)(c3ccccc3)C3CCCCC3)no2)C[C@H]1CSc1cccc(F)c1.
What is the InChIKey of cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?
The InChIKey is XNWMHTDFNOZHTE-VLXMWBNISA-N. The full InChI is InChI=1S/C30H38FN3O2S/c1-2-22-16-17-34(19-23(22)21-37-27-15-9-14-26(31)18-27)20-28-32-29(33-36-28)30(35,24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3,5-6,9-11,14-15,18,22-23,25,35H,2,4,7-8,12-13,16-17,19-21H2,1H3/t22?,23-,30?/m0/s1.
What are the key properties of cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?
cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol has a molecular weight of 523.72 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-[[(3S)-4-ethyl-3-[(3-fluorophenyl)sulfanylmethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol is sourced from PubChem (CID 143736547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).