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

C31H40N6O2S — CID 160546105

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

methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 160546105) has the molecular formula C31H40N6O2S and a molecular weight of 560.77 g/mol. Its IUPAC name is methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 160546105
• Molecular Formula: C31H40N6O2S
• Molecular Weight: 560.77 g/mol
• Exact Mass: 560.29
• IUPAC Name: methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: C.CN(C)C1CCN(c2ccc(-c3cc(Oc4ccc5nc(N[C@@H]6CCCC[C@H]6O)sc5c4)ccn3)cn2)CC1
• InChI: InChI=1S/C30H36N6O2S.CH4/c1-35(2)21-12-15-36(16-13-21)29-10-7-20(19-32-29)26-17-23(11-14-31-26)38-22-8-9-25-28(18-22)39-30(34-25)33-24-5-3-4-6-27(24)37;/h7-11,14,17-19,21,24,27,37H,3-6,12-13,15-16H2,1-2H3,(H,33,34);1H4/t24-,27-;/m1./s1
• InChIKey: QXLJCKLTVADYKZ-ITTCRWFKSA-N
• XLogP: 6.43
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.77
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 160546105) is methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is C.CN(C)C1CCN(c2ccc(-c3cc(Oc4ccc5nc(N[C@@H]6CCCC[C@H]6O)sc5c4)ccn3)cn2)CC1.

What is the InChIKey of methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The InChIKey is QXLJCKLTVADYKZ-ITTCRWFKSA-N. The full InChI is InChI=1S/C30H36N6O2S.CH4/c1-35(2)21-12-15-36(16-13-21)29-10-7-20(19-32-29)26-17-23(11-14-31-26)38-22-8-9-25-28(18-22)39-30(34-25)33-24-5-3-4-6-27(24)37;/h7-11,14,17-19,21,24,27,37H,3-6,12-13,15-16H2,1-2H3,(H,33,34);1H4/t24-,27-;/m1./s1.

What are the key properties of methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 560.77 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methane;trans-(1R,2R)-2-[[6-[[2-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 160546105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).