1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C53H58N10O5S2 — CID 87658685

IUPAC1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCN(C)c1cc(-c2cc(Oc3ccc4nc(N[C@@H]5CCCC[C@H]5O)sc4c3)ccn2)ccn1.OC1CCN(c2ccc(-c3cc(Oc4ccc5nc(N[C@@H]6CCCC[C@H]6O)sc5c4)ccn3)cn2)CC1
InChIInChI=1S/C28H31N5O3S.C25H27N5O2S/c34-19-10-13-33(14-11-19)27-8-5-18(17-30-27)24-15-21(9-12-29-24)36-20-6-7-23-26(16-20)37-28(32-23)31-22-3-1-2-4-25(22)35;1-30(2)24-13-16(9-11-27-24)21-14-18(10-12-26-21)32-17-7-8-20-23(15-17)33-25(29-20)28-19-5-3-4-6-22(19)31/h5-9,12,15-17,19,22,25,34-35H,1-4,10-11,13-14H2,(H,31,32);7-15,19,22,31H,3-6H2,1-2H3,(H,28,29)/t22-,25-;19-,22-/m11/s1
InChIKeyCHELLWRHIODEIG-BACPVULCSA-N
MW979.25 g/mol
LogP10.55
Rot. Bonds12

About 1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 87658685) has the molecular formula C53H58N10O5S2 and a molecular weight of 979.25 g/mol. Its IUPAC name is 1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
PubChem CID87658685
Molecular FormulaC53H58N10O5S2
Molecular Weight979.25 g/mol
Exact Mass978.40
IUPAC Name1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
SMILESCN(C)c1cc(-c2cc(Oc3ccc4nc(N[C@@H]5CCCC[C@H]5O)sc4c3)ccn2)ccn1.OC1CCN(c2ccc(-c3cc(Oc4ccc5nc(N[C@@H]6CCCC[C@H]6O)sc5c4)ccn3)cn2)CC1
InChIInChI=1S/C28H31N5O3S.C25H27N5O2S/c34-19-10-13-33(14-11-19)27-8-5-18(17-30-27)24-15-21(9-12-29-24)36-20-6-7-23-26(16-20)37-28(32-23)31-22-3-1-2-4-25(22)35;1-30(2)24-13-16(9-11-27-24)21-14-18(10-12-26-21)32-17-7-8-20-23(15-17)33-25(29-20)28-19-5-3-4-6-22(19)31/h5-9,12,15-17,19,22,25,34-35H,1-4,10-11,13-14H2,(H,31,32);7-15,19,22,31H,3-6H2,1-2H3,(H,28,29)/t22-,25-;19-,22-/m11/s1
InChIKeyCHELLWRHIODEIG-BACPVULCSA-N
XLogP10.55
TPSA187.03 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.25
LogP ≤ 510.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 87658685) is 1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is CN(C)c1cc(-c2cc(Oc3ccc4nc(N[C@@H]5CCCC[C@H]5O)sc4c3)ccn2)ccn1.OC1CCN(c2ccc(-c3cc(Oc4ccc5nc(N[C@@H]6CCCC[C@H]6O)sc5c4)ccn3)cn2)CC1.
What is the InChIKey of 1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
The InChIKey is CHELLWRHIODEIG-BACPVULCSA-N. The full InChI is InChI=1S/C28H31N5O3S.C25H27N5O2S/c34-19-10-13-33(14-11-19)27-8-5-18(17-30-27)24-15-21(9-12-29-24)36-20-6-7-23-26(16-20)37-28(32-23)31-22-3-1-2-4-25(22)35;1-30(2)24-13-16(9-11-27-24)21-14-18(10-12-26-21)32-17-7-8-20-23(15-17)33-25(29-20)28-19-5-3-4-6-22(19)31/h5-9,12,15-17,19,22,25,34-35H,1-4,10-11,13-14H2,(H,31,32);7-15,19,22,31H,3-6H2,1-2H3,(H,28,29)/t22-,25-;19-,22-/m11/s1.
What are the key properties of 1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?
1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 979.25 g/mol, XLogP of 10.55, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-1,3-benzothiazol-6-yl]oxy]-2-pyridinyl]-2-pyridinyl]piperidin-4-ol;trans-(1R,2R)-2-[[6-[[2-[2-(dimethylamino)-4-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 87658685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).