cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol

C29H31FN4O2S — CID 161435359

IUPACcis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Cc1nc2ccc(Oc3ccnc(-c4ccc(N5CCC(F)CC5)nc4)c3)cc2s1
InChIInChI=1S/C29H31FN4O2S/c30-21-10-13-34(14-11-21)28-8-5-20(18-32-28)25-16-23(9-12-31-25)36-22-6-7-24-27(17-22)37-29(33-24)15-19-3-1-2-4-26(19)35/h5-9,12,16-19,21,26,35H,1-4,10-11,13-15H2/t19-,26+/m0/s1
InChIKeyVYOOUUUBAYRZJX-AFMDSPMNSA-N
MW518.66 g/mol
LogP6.58
Rot. Bonds6

About cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol

cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol (PubChem CID 161435359) has the molecular formula C29H31FN4O2S and a molecular weight of 518.66 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
PubChem CID161435359
Molecular FormulaC29H31FN4O2S
Molecular Weight518.66 g/mol
Exact Mass518.22
IUPAC Namecis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1Cc1nc2ccc(Oc3ccnc(-c4ccc(N5CCC(F)CC5)nc4)c3)cc2s1
InChIInChI=1S/C29H31FN4O2S/c30-21-10-13-34(14-11-21)28-8-5-20(18-32-28)25-16-23(9-12-31-25)36-22-6-7-24-27(17-22)37-29(33-24)15-19-3-1-2-4-26(19)35/h5-9,12,16-19,21,26,35H,1-4,10-11,13-15H2/t19-,26+/m0/s1
InChIKeyVYOOUUUBAYRZJX-AFMDSPMNSA-N
XLogP6.58
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol (CID 161435359) is cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1Cc1nc2ccc(Oc3ccnc(-c4ccc(N5CCC(F)CC5)nc4)c3)cc2s1.
What is the InChIKey of cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?
The InChIKey is VYOOUUUBAYRZJX-AFMDSPMNSA-N. The full InChI is InChI=1S/C29H31FN4O2S/c30-21-10-13-34(14-11-21)28-8-5-20(18-32-28)25-16-23(9-12-31-25)36-22-6-7-24-27(17-22)37-29(33-24)15-19-3-1-2-4-26(19)35/h5-9,12,16-19,21,26,35H,1-4,10-11,13-15H2/t19-,26+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol?
cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol has a molecular weight of 518.66 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[6-[[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]methyl]cyclohexan-1-ol is sourced from PubChem (CID 161435359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).